3,4-dimethyl-5-[(E,1Z)-1-(2-methyl-1,2-dihydropyrrol-3-ylidene)but-2-en-2-yl]-1,2,4-triazole

C13H18N4 — CID 142140854

IUPAC3,4-dimethyl-5-[(E,1Z)-1-(2-methyl-1,2-dihydropyrrol-3-ylidene)but-2-en-2-yl]-1,2,4-triazole
SMILESC/C=C(\C=C1\C=CNC1C)c1nnc(C)n1C
InChIInChI=1S/C13H18N4/c1-5-11(8-12-6-7-14-9(12)2)13-16-15-10(3)17(13)4/h5-9,14H,1-4H3/b11-5+,12-8-
InChIKeyWGHILQUEEFRVIU-SSQAHJBYSA-N
MW230.31 g/mol
LogP1.96
Rot. Bonds2

About 3,4-dimethyl-5-[(E,1Z)-1-(2-methyl-1,2-dihydropyrrol-3-ylidene)but-2-en-2-yl]-1,2,4-triazole

3,4-dimethyl-5-[(E,1Z)-1-(2-methyl-1,2-dihydropyrrol-3-ylidene)but-2-en-2-yl]-1,2,4-triazole (PubChem CID 142140854) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is 3,4-dimethyl-5-[(E,1Z)-1-(2-methyl-1,2-dihydropyrrol-3-ylidene)but-2-en-2-yl]-1,2,4-triazole.

Molecular Properties

Compound Name3,4-dimethyl-5-[(E,1Z)-1-(2-methyl-1,2-dihydropyrrol-3-ylidene)but-2-en-2-yl]-1,2,4-triazole
PubChem CID142140854
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC Name3,4-dimethyl-5-[(E,1Z)-1-(2-methyl-1,2-dihydropyrrol-3-ylidene)but-2-en-2-yl]-1,2,4-triazole
SMILESC/C=C(\C=C1\C=CNC1C)c1nnc(C)n1C
InChIInChI=1S/C13H18N4/c1-5-11(8-12-6-7-14-9(12)2)13-16-15-10(3)17(13)4/h5-9,14H,1-4H3/b11-5+,12-8-
InChIKeyWGHILQUEEFRVIU-SSQAHJBYSA-N
XLogP1.96
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,3E,5Z,7Z)-N-ethenyl-1-[6-(trifluoromethyl)-9H-[1,2,4]triazolo[4,3-a]azepin-3-yl]nona-3,5,7-trien-1-amine
CID 130374193
5-(2,5-Dimethyl-1,2,4-triazol-3-yl)-3-ethyl-6-methyl-1,2-dihydropyridine
CID 141127060
N,4-dimethyl-5-(1-methyl-2H-pyridin-4-yl)-1,2,4-triazol-3-amine
CID 141239647
1-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-2,3-dihydroazepine;molecular hydrogen
CID 142136444
(2E)-2-[(Z)-4-(4,5-dimethyl-1,2,4-triazol-3-yl)pent-2-enylidene]-6-ethyl-3-methylidenepyridine;ethane
CID 142265862
2-Chloro-5-(4-ethyl-5-pentyl-1,2,4-triazol-3-yl)-1,2-dihydropyridine
CID 142949150
N-tert-butyl-6-(4-methyl-1,2,4-triazol-3-yl)cyclohepta-1,4,6-trien-1-amine
CID 143181223
lawrencium;2-methyl-6-(5-methyl-1H-1,2,4-triazol-3-yl)-1H-azepine
CID 145598548
4,12-Dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-3,7,9,11-tetraene
CID 146174440
(2E,4Z)-6-(5-methyl-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)hepta-2,4,6-trien-2-amine
CID 155158115
(2E,4Z)-6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)hepta-2,4,6-trien-2-amine
CID 155158323
(2E,4Z,6Z)-6-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)nona-2,4,6-trien-2-amine
CID 155700475

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-[(E,1Z)-1-(2-methyl-1,2-dihydropyrrol-3-ylidene)but-2-en-2-yl]-1,2,4-triazole?
The IUPAC name of 3,4-dimethyl-5-[(E,1Z)-1-(2-methyl-1,2-dihydropyrrol-3-ylidene)but-2-en-2-yl]-1,2,4-triazole (CID 142140854) is 3,4-dimethyl-5-[(E,1Z)-1-(2-methyl-1,2-dihydropyrrol-3-ylidene)but-2-en-2-yl]-1,2,4-triazole.
What is the SMILES notation for 3,4-dimethyl-5-[(E,1Z)-1-(2-methyl-1,2-dihydropyrrol-3-ylidene)but-2-en-2-yl]-1,2,4-triazole?
The canonical SMILES for 3,4-dimethyl-5-[(E,1Z)-1-(2-methyl-1,2-dihydropyrrol-3-ylidene)but-2-en-2-yl]-1,2,4-triazole is C/C=C(\C=C1\C=CNC1C)c1nnc(C)n1C.
What is the InChIKey of 3,4-dimethyl-5-[(E,1Z)-1-(2-methyl-1,2-dihydropyrrol-3-ylidene)but-2-en-2-yl]-1,2,4-triazole?
The InChIKey is WGHILQUEEFRVIU-SSQAHJBYSA-N. The full InChI is InChI=1S/C13H18N4/c1-5-11(8-12-6-7-14-9(12)2)13-16-15-10(3)17(13)4/h5-9,14H,1-4H3/b11-5+,12-8-.
What are the key properties of 3,4-dimethyl-5-[(E,1Z)-1-(2-methyl-1,2-dihydropyrrol-3-ylidene)but-2-en-2-yl]-1,2,4-triazole?
3,4-dimethyl-5-[(E,1Z)-1-(2-methyl-1,2-dihydropyrrol-3-ylidene)but-2-en-2-yl]-1,2,4-triazole has a molecular weight of 230.31 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-[(E,1Z)-1-(2-methyl-1,2-dihydropyrrol-3-ylidene)but-2-en-2-yl]-1,2,4-triazole is sourced from PubChem (CID 142140854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).