3-cyclopropyl-1-(3,4-dimethylphenyl)-5-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole

C17H20N6 — CID 50974074

IUPAC3-cyclopropyl-1-(3,4-dimethylphenyl)-5-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole
SMILESCc1ccc(-n2nc(C3CC3)nc2CCn2cncn2)cc1C
InChIInChI=1S/C17H20N6/c1-12-3-6-15(9-13(12)2)23-16(7-8-22-11-18-10-19-22)20-17(21-23)14-4-5-14/h3,6,9-11,14H,4-5,7-8H2,1-2H3
InChIKeyXMMBKRLNTQAZGS-UHFFFAOYSA-N
MW308.39 g/mol
LogP2.60
Rot. Bonds5

About 3-cyclopropyl-1-(3,4-dimethylphenyl)-5-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole

3-cyclopropyl-1-(3,4-dimethylphenyl)-5-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole (PubChem CID 50974074) has the molecular formula C17H20N6 and a molecular weight of 308.39 g/mol. Its IUPAC name is 3-cyclopropyl-1-(3,4-dimethylphenyl)-5-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclopropyl-1-(3,4-dimethylphenyl)-5-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole
PubChem CID50974074
Molecular FormulaC17H20N6
Molecular Weight308.39 g/mol
Exact Mass308.17
IUPAC Name3-cyclopropyl-1-(3,4-dimethylphenyl)-5-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole
SMILESCc1ccc(-n2nc(C3CC3)nc2CCn2cncn2)cc1C
InChIInChI=1S/C17H20N6/c1-12-3-6-15(9-13(12)2)23-16(7-8-22-11-18-10-19-22)20-17(21-23)14-4-5-14/h3,6,9-11,14H,4-5,7-8H2,1-2H3
InChIKeyXMMBKRLNTQAZGS-UHFFFAOYSA-N
XLogP2.60
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-cyclopropyl-2-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]ethanamine
CID 82482696
4-[(1S)-1-[5-cyclopropyl-2-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]propyl]morpholine
CID 95126549
1-[2-(2-methylphenyl)ethyl]-1,2,4-triazole
CID 173307383
2-[5-cyclopropyl-1-(3,4-dimethylphenyl)pyrazol-3-yl]acetonitrile
CID 82087736
(2S)-2-[[2-(1,3-benzodioxol-5-yl)-5-cyclopropyl-1,2,4-triazol-3-yl]methyl]-4-propan-2-ylmorpholine
CID 95125634
3-cyclohexyl-1-(4-ethylphenyl)-5-(2-methylsulfonylethyl)-1,2,4-triazole
CID 154874011
(2S)-4-[(1S)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(1,2,4-triazol-1-ylmethyl)morpholine
CID 95352438
(2S)-4-[(1R)-1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(1,2,4-triazol-1-ylmethyl)morpholine
CID 95352439
1-(5-chloro-2-methoxyphenyl)-3-cyclopropyl-5-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1,2,4-triazole
CID 74244541
(2S)-2-amino-4-[2-(3-methylphenyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]butanoic acid
CID 74231750
3-(chloromethyl)-5-cyclopropyl-4-(3,4-dimethylphenyl)-1,2,4-triazole
CID 83967953
(3R)-1-[(3,4-dimethylphenyl)methyl]-3-(1,2,4-triazol-1-yl)piperidine
CID 124614437

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-(3,4-dimethylphenyl)-5-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole?
The IUPAC name of 3-cyclopropyl-1-(3,4-dimethylphenyl)-5-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole (CID 50974074) is 3-cyclopropyl-1-(3,4-dimethylphenyl)-5-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole.
What is the SMILES notation for 3-cyclopropyl-1-(3,4-dimethylphenyl)-5-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole?
The canonical SMILES for 3-cyclopropyl-1-(3,4-dimethylphenyl)-5-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole is Cc1ccc(-n2nc(C3CC3)nc2CCn2cncn2)cc1C.
What is the InChIKey of 3-cyclopropyl-1-(3,4-dimethylphenyl)-5-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole?
The InChIKey is XMMBKRLNTQAZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6/c1-12-3-6-15(9-13(12)2)23-16(7-8-22-11-18-10-19-22)20-17(21-23)14-4-5-14/h3,6,9-11,14H,4-5,7-8H2,1-2H3.
What are the key properties of 3-cyclopropyl-1-(3,4-dimethylphenyl)-5-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole?
3-cyclopropyl-1-(3,4-dimethylphenyl)-5-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole has a molecular weight of 308.39 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-(3,4-dimethylphenyl)-5-[2-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole is sourced from PubChem (CID 50974074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).