4-[(3-methylbenzotriazol-5-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)benzonitrile

C18H15N7 — CID 23363114

IUPAC4-[(3-methylbenzotriazol-5-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)benzonitrile
SMILESCn1nnc2ccc(Cc3ccc(C#N)cc3Cn3cncn3)cc21
InChIInChI=1S/C18H15N7/c1-24-18-8-13(3-5-17(18)22-23-24)6-15-4-2-14(9-19)7-16(15)10-25-12-20-11-21-25/h2-5,7-8,11-12H,6,10H2,1H3
InChIKeyONBDIXQCRXRVNI-UHFFFAOYSA-N
MW329.37 g/mol
LogP2.07
Rot. Bonds4

About 4-[(3-methylbenzotriazol-5-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)benzonitrile

4-[(3-methylbenzotriazol-5-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)benzonitrile (PubChem CID 23363114) has the molecular formula C18H15N7 and a molecular weight of 329.37 g/mol. Its IUPAC name is 4-[(3-methylbenzotriazol-5-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)benzonitrile.

Molecular Properties

Compound Name4-[(3-methylbenzotriazol-5-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)benzonitrile
PubChem CID23363114
Molecular FormulaC18H15N7
Molecular Weight329.37 g/mol
Exact Mass329.14
IUPAC Name4-[(3-methylbenzotriazol-5-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)benzonitrile
SMILESCn1nnc2ccc(Cc3ccc(C#N)cc3Cn3cncn3)cc21
InChIInChI=1S/C18H15N7/c1-24-18-8-13(3-5-17(18)22-23-24)6-15-4-2-14(9-19)7-16(15)10-25-12-20-11-21-25/h2-5,7-8,11-12H,6,10H2,1H3
InChIKeyONBDIXQCRXRVNI-UHFFFAOYSA-N
XLogP2.07
TPSA85.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(+)-Vorozole
CID 6918191
6-[(S)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-(111C)methylbenzotriazole
CID 5461963
6-[(4-Chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-methylbenzotriazole
CID 60796
Vorozole, (-)-
CID 9818699
5,6-Dimethyl-1-(1-phenyltetrazol-5-yl)benzimidazole
CID 2546768
2-[4-(1-methylpyrazol-4-yl)anilino]-3H-benzimidazole-5-carbonitrile
CID 70695212
US20240025892, Example 43
CID 163648564
6-[(R)-(4-chlorophenyl)-(1,2,4-triazol-1-yl)methyl]-1-(111C)methylbenzotriazole
CID 449972
1-[(2,5-Dimethylphenyl)methyl]-5,6-dimethylbenzimidazole
CID 962383
3-[(5,6-Dimethylbenzimidazol-1-yl)methyl]-4-fluorobenzonitrile
CID 28368111
6-[3-Benzyl-5-(4-fluoro-3-methylphenyl)imidazol-4-yl]-1-propan-2-ylbenzotriazole
CID 12094642
1-Ethyl-2-[[2-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]benzimidazole-5-carbonitrile
CID 22379878

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylbenzotriazol-5-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)benzonitrile?
The IUPAC name of 4-[(3-methylbenzotriazol-5-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)benzonitrile (CID 23363114) is 4-[(3-methylbenzotriazol-5-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)benzonitrile.
What is the SMILES notation for 4-[(3-methylbenzotriazol-5-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)benzonitrile?
The canonical SMILES for 4-[(3-methylbenzotriazol-5-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)benzonitrile is Cn1nnc2ccc(Cc3ccc(C#N)cc3Cn3cncn3)cc21.
What is the InChIKey of 4-[(3-methylbenzotriazol-5-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)benzonitrile?
The InChIKey is ONBDIXQCRXRVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N7/c1-24-18-8-13(3-5-17(18)22-23-24)6-15-4-2-14(9-19)7-16(15)10-25-12-20-11-21-25/h2-5,7-8,11-12H,6,10H2,1H3.
What are the key properties of 4-[(3-methylbenzotriazol-5-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)benzonitrile?
4-[(3-methylbenzotriazol-5-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)benzonitrile has a molecular weight of 329.37 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylbenzotriazol-5-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)benzonitrile is sourced from PubChem (CID 23363114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).