1,2-dimethylcyclopenta-1,3-diene;2,3-dimethylfuran;2,3-dimethyl-4H-imidazol-3-ium;2,3-dimethylpyridine;4,5-dimethylpyrimidine;bis(4,5-dimethyl-3H-pyrrole);2,3-dimethylthiophene;1,5-dimethyl-1,2,4-triazole

C53H77N10OS+ — CID 160531453

IUPAC1,2-dimethylcyclopenta-1,3-diene;2,3-dimethylfuran;2,3-dimethyl-4H-imidazol-3-ium;2,3-dimethylpyridine;4,5-dimethylpyrimidine;bis(4,5-dimethyl-3H-pyrrole);2,3-dimethylthiophene;1,5-dimethyl-1,2,4-triazole
SMILESCC1=C(C)CC=C1.CC1=C(C)N=CC1.CC1=C(C)N=CC1.CC1=[N+](C)CC=N1.Cc1cccnc1C.Cc1ccoc1C.Cc1ccsc1C.Cc1cncnc1C.Cc1ncnn1C
InChIInChI=1S/C7H9N.C7H10.C6H8N2.2C6H9N.C6H8O.C6H8S.C5H9N2.C4H7N3/c1-6-4-3-5-8-7(6)2;1-6-4-3-5-7(6)2;1-5-3-7-4-8-6(5)2;4*1-5-3-4-7-6(5)2;1-5-6-3-4-7(5)2;1-4-5-3-6-7(4)2/h3-5H,1-2H3;3-4H,5H2,1-2H3;3-4H,1-2H3;2*4H,3H2,1-2H3;2*3-4H,1-2H3;3H,4H2,1-2H3;3H,1-2H3/q;;;;;;;+1;
InChIKeyHUKZRQFYTONPAS-UHFFFAOYSA-N
MW902.33 g/mol
LogP13.10
Rot. Bonds

About 1,2-dimethylcyclopenta-1,3-diene;2,3-dimethylfuran;2,3-dimethyl-4H-imidazol-3-ium;2,3-dimethylpyridine;4,5-dimethylpyrimidine;bis(4,5-dimethyl-3H-pyrrole);2,3-dimethylthiophene;1,5-dimethyl-1,2,4-triazole

1,2-dimethylcyclopenta-1,3-diene;2,3-dimethylfuran;2,3-dimethyl-4H-imidazol-3-ium;2,3-dimethylpyridine;4,5-dimethylpyrimidine;bis(4,5-dimethyl-3H-pyrrole);2,3-dimethylthiophene;1,5-dimethyl-1,2,4-triazole (PubChem CID 160531453) has the molecular formula C53H77N10OS+ and a molecular weight of 902.33 g/mol. Its IUPAC name is 1,2-dimethylcyclopenta-1,3-diene;2,3-dimethylfuran;2,3-dimethyl-4H-imidazol-3-ium;2,3-dimethylpyridine;4,5-dimethylpyrimidine;bis(4,5-dimethyl-3H-pyrrole);2,3-dimethylthiophene;1,5-dimethyl-1,2,4-triazole.

Molecular Properties

Compound Name1,2-dimethylcyclopenta-1,3-diene;2,3-dimethylfuran;2,3-dimethyl-4H-imidazol-3-ium;2,3-dimethylpyridine;4,5-dimethylpyrimidine;bis(4,5-dimethyl-3H-pyrrole);2,3-dimethylthiophene;1,5-dimethyl-1,2,4-triazole
PubChem CID160531453
Molecular FormulaC53H77N10OS+
Molecular Weight902.33 g/mol
Exact Mass901.60
IUPAC Name1,2-dimethylcyclopenta-1,3-diene;2,3-dimethylfuran;2,3-dimethyl-4H-imidazol-3-ium;2,3-dimethylpyridine;4,5-dimethylpyrimidine;bis(4,5-dimethyl-3H-pyrrole);2,3-dimethylthiophene;1,5-dimethyl-1,2,4-triazole
SMILESCC1=C(C)CC=C1.CC1=C(C)N=CC1.CC1=C(C)N=CC1.CC1=[N+](C)CC=N1.Cc1cccnc1C.Cc1ccoc1C.Cc1ccsc1C.Cc1cncnc1C.Cc1ncnn1C
InChIInChI=1S/C7H9N.C7H10.C6H8N2.2C6H9N.C6H8O.C6H8S.C5H9N2.C4H7N3/c1-6-4-3-5-8-7(6)2;1-6-4-3-5-7(6)2;1-5-3-7-4-8-6(5)2;4*1-5-3-4-7-6(5)2;1-5-6-3-4-7(5)2;1-4-5-3-6-7(4)2/h3-5H,1-2H3;3-4H,5H2,1-2H3;3-4H,1-2H3;2*4H,3H2,1-2H3;2*3-4H,1-2H3;3H,4H2,1-2H3;3H,1-2H3/q;;;;;;;+1;
InChIKeyHUKZRQFYTONPAS-UHFFFAOYSA-N
XLogP13.10
TPSA122.61 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500902.33
LogP ≤ 513.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1,2-dimethylcyclopenta-1,3-diene;2,3-dimethylfuran;2,3-dimethyl-4H-imidazol-3-ium;2,3-dimethylpyridine;4,5-dimethylpyrimidine;bis(4,5-dimethyl-3H-pyrrole);2,3-dimethylthiophene;1,5-dimethyl-1,2,4-triazole with MolForge

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Related Compounds

Furan-2-ylmethyl-[(1-phenethyl-1H-tetrazol-5-yl)-pyridin-2-yl-methyl]-thiophen-2-ylmethyl-amine
CID 650607
[(1-tert-Butyl-1H-tetrazol-5-yl)-thiophen-2-yl-methyl]-furan-2-ylmethyl-pyridin-3-ylmethyl-amine
CID 3193666
1-(1-benzyltetrazol-5-yl)-N-(furan-2-ylmethyl)-N-(pyridin-3-ylmethyl)-1-thiophen-2-ylmethanamine
CID 3193670
(5Z)-5-(furan-2-ylmethylidene)-2-[3-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
CID 122183067
(5Z)-5-(furan-2-ylmethylidene)-2-[3-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
CID 122183068
2,5-Dimethylfuran;3,4-dimethylpyridazine;4,5-dimethylpyridazine;2,5-dimethylthiophene;2,4-dimethyl-1,3,5-triazine;2,5-dimethyl-1-(trifluoromethyl)pyrrole;3,4,5,6-tetramethylpyridazine;3,4,5-trimethylpyridazine;3,4,6-trimethylpyridazine;2,4,6-trimethyl-1,3,5-triazine
CID 158001969
2,5-Dimethylfuran;2,3-dimethylpyrazine;2,5-dimethylpyrazine;2,6-dimethylpyrazine;3,4-dimethylpyridazine;3,5-dimethylpyridazine;3,6-dimethylpyridazine;4,5-dimethylpyridazine;2,4-dimethylpyrimidine;2,5-dimethylpyrimidine;4,5-dimethylpyrimidine;4,6-dimethylpyrimidine;2,5-dimethylthiophene;2,4-dimethyl-1,3,5-triazine;2,5-dimethyl-1-(trifluoromethyl)pyrrole;2,3,4,5,6-pentamethylpyridine;2,3,5,6-tetramethylpyrazine;3,4,5,6-tetramethylpyridazine;2,3,4,5-tetramethylpyridine;2,4,5,6-tetramethylpyrimidine;2,3,5-trimethylpyrazine;3,4,5-trimethylpyridazine;3,4,6-trimethylpyridazine;2,4,5-trimethylpyrimidine;2,4,6-trimethylpyrimidine;2,4,6-trimethyl-1,3,5-triazine
CID 158067061
(4S)-4-(diethylamino)-1-[2-[3-(4-fluorophenoxy)azetidin-1-yl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one
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4-[[4-Methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidine
CID 60276041
4-[[4-Methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-2-pyridin-4-yl-6-(trifluoromethyl)pyrimidine
CID 60329781

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethylcyclopenta-1,3-diene;2,3-dimethylfuran;2,3-dimethyl-4H-imidazol-3-ium;2,3-dimethylpyridine;4,5-dimethylpyrimidine;bis(4,5-dimethyl-3H-pyrrole);2,3-dimethylthiophene;1,5-dimethyl-1,2,4-triazole?
The IUPAC name of 1,2-dimethylcyclopenta-1,3-diene;2,3-dimethylfuran;2,3-dimethyl-4H-imidazol-3-ium;2,3-dimethylpyridine;4,5-dimethylpyrimidine;bis(4,5-dimethyl-3H-pyrrole);2,3-dimethylthiophene;1,5-dimethyl-1,2,4-triazole (CID 160531453) is 1,2-dimethylcyclopenta-1,3-diene;2,3-dimethylfuran;2,3-dimethyl-4H-imidazol-3-ium;2,3-dimethylpyridine;4,5-dimethylpyrimidine;bis(4,5-dimethyl-3H-pyrrole);2,3-dimethylthiophene;1,5-dimethyl-1,2,4-triazole.
What is the SMILES notation for 1,2-dimethylcyclopenta-1,3-diene;2,3-dimethylfuran;2,3-dimethyl-4H-imidazol-3-ium;2,3-dimethylpyridine;4,5-dimethylpyrimidine;bis(4,5-dimethyl-3H-pyrrole);2,3-dimethylthiophene;1,5-dimethyl-1,2,4-triazole?
The canonical SMILES for 1,2-dimethylcyclopenta-1,3-diene;2,3-dimethylfuran;2,3-dimethyl-4H-imidazol-3-ium;2,3-dimethylpyridine;4,5-dimethylpyrimidine;bis(4,5-dimethyl-3H-pyrrole);2,3-dimethylthiophene;1,5-dimethyl-1,2,4-triazole is CC1=C(C)CC=C1.CC1=C(C)N=CC1.CC1=C(C)N=CC1.CC1=[N+](C)CC=N1.Cc1cccnc1C.Cc1ccoc1C.Cc1ccsc1C.Cc1cncnc1C.Cc1ncnn1C.
What is the InChIKey of 1,2-dimethylcyclopenta-1,3-diene;2,3-dimethylfuran;2,3-dimethyl-4H-imidazol-3-ium;2,3-dimethylpyridine;4,5-dimethylpyrimidine;bis(4,5-dimethyl-3H-pyrrole);2,3-dimethylthiophene;1,5-dimethyl-1,2,4-triazole?
The InChIKey is HUKZRQFYTONPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N.C7H10.C6H8N2.2C6H9N.C6H8O.C6H8S.C5H9N2.C4H7N3/c1-6-4-3-5-8-7(6)2;1-6-4-3-5-7(6)2;1-5-3-7-4-8-6(5)2;4*1-5-3-4-7-6(5)2;1-5-6-3-4-7(5)2;1-4-5-3-6-7(4)2/h3-5H,1-2H3;3-4H,5H2,1-2H3;3-4H,1-2H3;2*4H,3H2,1-2H3;2*3-4H,1-2H3;3H,4H2,1-2H3;3H,1-2H3/q;;;;;;;+1;.
What are the key properties of 1,2-dimethylcyclopenta-1,3-diene;2,3-dimethylfuran;2,3-dimethyl-4H-imidazol-3-ium;2,3-dimethylpyridine;4,5-dimethylpyrimidine;bis(4,5-dimethyl-3H-pyrrole);2,3-dimethylthiophene;1,5-dimethyl-1,2,4-triazole?
1,2-dimethylcyclopenta-1,3-diene;2,3-dimethylfuran;2,3-dimethyl-4H-imidazol-3-ium;2,3-dimethylpyridine;4,5-dimethylpyrimidine;bis(4,5-dimethyl-3H-pyrrole);2,3-dimethylthiophene;1,5-dimethyl-1,2,4-triazole has a molecular weight of 902.33 g/mol, XLogP of 13.10, 0 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethylcyclopenta-1,3-diene;2,3-dimethylfuran;2,3-dimethyl-4H-imidazol-3-ium;2,3-dimethylpyridine;4,5-dimethylpyrimidine;bis(4,5-dimethyl-3H-pyrrole);2,3-dimethylthiophene;1,5-dimethyl-1,2,4-triazole is sourced from PubChem (CID 160531453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).