1-(1H-1,2,4-triazol-5-ylmethyl)cyclohexa-2,4-diene-1-carbonitrile

C10H10N4 — CID 86744431

IUPAC1-(1H-1,2,4-triazol-5-ylmethyl)cyclohexa-2,4-diene-1-carbonitrile
SMILESN#CC1(Cc2ncn[nH]2)C=CC=CC1
InChIInChI=1S/C10H10N4/c11-7-10(4-2-1-3-5-10)6-9-12-8-13-14-9/h1-4,8H,5-6H2,(H,12,13,14)
InChIKeyJYKQHKDRKCQDKZ-UHFFFAOYSA-N
MW186.22 g/mol
LogP1.37
Rot. Bonds2

About 1-(1H-1,2,4-triazol-5-ylmethyl)cyclohexa-2,4-diene-1-carbonitrile

1-(1H-1,2,4-triazol-5-ylmethyl)cyclohexa-2,4-diene-1-carbonitrile (PubChem CID 86744431) has the molecular formula C10H10N4 and a molecular weight of 186.22 g/mol. Its IUPAC name is 1-(1H-1,2,4-triazol-5-ylmethyl)cyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name1-(1H-1,2,4-triazol-5-ylmethyl)cyclohexa-2,4-diene-1-carbonitrile
PubChem CID86744431
Molecular FormulaC10H10N4
Molecular Weight186.22 g/mol
Exact Mass186.09
IUPAC Name1-(1H-1,2,4-triazol-5-ylmethyl)cyclohexa-2,4-diene-1-carbonitrile
SMILESN#CC1(Cc2ncn[nH]2)C=CC=CC1
InChIInChI=1S/C10H10N4/c11-7-10(4-2-1-3-5-10)6-9-12-8-13-14-9/h1-4,8H,5-6H2,(H,12,13,14)
InChIKeyJYKQHKDRKCQDKZ-UHFFFAOYSA-N
XLogP1.37
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.22
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1H-1,2,4-triazol-5-ylmethyl)cyclopropan-1-amine
CID 130987503
1-(1H-1,2,4-triazol-5-ylmethyl)cyclopropan-1-amine;dihydrochloride
CID 139026713
[1-(1H-1,2,4-triazol-5-ylmethyl)cyclobutyl]methanamine
CID 81167530
1-cyano-3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclobutane-1-carboxamide
CID 80593200
5-[10-(1H-1,2,4-triazol-5-yl)decyl]-1H-1,2,4-triazole
CID 169210020
1-cyano-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclohexane-1-carboxamide
CID 64531164
1-cyano-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]cyclobutane-1-carboxamide
CID 113255770
5-(propan-2-ylsulfanylmethyl)-1H-1,2,4-triazole
CID 146611775
3-(1H-1,2,4-triazol-5-yl)prop-1-en-2-ol
CID 67831911
5-[(4-phenyl-1,3-dioxolan-4-yl)methyl]-1H-1,2,4-triazole
CID 67832996
N-[2-(1H-1,2,4-triazol-5-yl)ethyl]cyclohexanamine
CID 64545973
2-cyano-2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)butanamide
CID 114291581

Frequently Asked Questions

What is the IUPAC name of 1-(1H-1,2,4-triazol-5-ylmethyl)cyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 1-(1H-1,2,4-triazol-5-ylmethyl)cyclohexa-2,4-diene-1-carbonitrile (CID 86744431) is 1-(1H-1,2,4-triazol-5-ylmethyl)cyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 1-(1H-1,2,4-triazol-5-ylmethyl)cyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 1-(1H-1,2,4-triazol-5-ylmethyl)cyclohexa-2,4-diene-1-carbonitrile is N#CC1(Cc2ncn[nH]2)C=CC=CC1.
What is the InChIKey of 1-(1H-1,2,4-triazol-5-ylmethyl)cyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is JYKQHKDRKCQDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4/c11-7-10(4-2-1-3-5-10)6-9-12-8-13-14-9/h1-4,8H,5-6H2,(H,12,13,14).
What are the key properties of 1-(1H-1,2,4-triazol-5-ylmethyl)cyclohexa-2,4-diene-1-carbonitrile?
1-(1H-1,2,4-triazol-5-ylmethyl)cyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 186.22 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-1,2,4-triazol-5-ylmethyl)cyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 86744431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).