4-chloro-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile

C10H8ClN5 — CID 63083114

IUPAC4-chloro-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(Cl)cc1NCc1ncn[nH]1
InChIInChI=1S/C10H8ClN5/c11-8-2-1-7(4-12)9(3-8)13-5-10-14-6-15-16-10/h1-3,6,13H,5H2,(H,14,15,16)
InChIKeyVCGDLEOHOMJKOF-UHFFFAOYSA-N
MW233.66 g/mol
LogP1.94
Rot. Bonds3

About 4-chloro-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile

4-chloro-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile (PubChem CID 63083114) has the molecular formula C10H8ClN5 and a molecular weight of 233.66 g/mol. Its IUPAC name is 4-chloro-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name4-chloro-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile
PubChem CID63083114
Molecular FormulaC10H8ClN5
Molecular Weight233.66 g/mol
Exact Mass233.05
IUPAC Name4-chloro-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(Cl)cc1NCc1ncn[nH]1
InChIInChI=1S/C10H8ClN5/c11-8-2-1-7(4-12)9(3-8)13-5-10-14-6-15-16-10/h1-3,6,13H,5H2,(H,14,15,16)
InChIKeyVCGDLEOHOMJKOF-UHFFFAOYSA-N
XLogP1.94
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.66
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile?
The IUPAC name of 4-chloro-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile (CID 63083114) is 4-chloro-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile.
What is the SMILES notation for 4-chloro-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile?
The canonical SMILES for 4-chloro-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile is N#Cc1ccc(Cl)cc1NCc1ncn[nH]1.
What is the InChIKey of 4-chloro-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile?
The InChIKey is VCGDLEOHOMJKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN5/c11-8-2-1-7(4-12)9(3-8)13-5-10-14-6-15-16-10/h1-3,6,13H,5H2,(H,14,15,16).
What are the key properties of 4-chloro-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile?
4-chloro-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile has a molecular weight of 233.66 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(1H-1,2,4-triazol-5-ylmethylamino)benzonitrile is sourced from PubChem (CID 63083114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).