1-[2-amino-1-(2-chlorophenyl)ethyl]-1,2,4-triazole-3-carbonitrile

C11H10ClN5 — CID 62950667

IUPAC1-[2-amino-1-(2-chlorophenyl)ethyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(C(CN)c2ccccc2Cl)n1
InChIInChI=1S/C11H10ClN5/c12-9-4-2-1-3-8(9)10(5-13)17-7-15-11(6-14)16-17/h1-4,7,10H,5,13H2
InChIKeyJTTYNOGFWQFQCM-UHFFFAOYSA-N
MW247.69 g/mol
LogP1.35
Rot. Bonds3

About 1-[2-amino-1-(2-chlorophenyl)ethyl]-1,2,4-triazole-3-carbonitrile

1-[2-amino-1-(2-chlorophenyl)ethyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 62950667) has the molecular formula C11H10ClN5 and a molecular weight of 247.69 g/mol. Its IUPAC name is 1-[2-amino-1-(2-chlorophenyl)ethyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2-amino-1-(2-chlorophenyl)ethyl]-1,2,4-triazole-3-carbonitrile
PubChem CID62950667
Molecular FormulaC11H10ClN5
Molecular Weight247.69 g/mol
Exact Mass247.06
IUPAC Name1-[2-amino-1-(2-chlorophenyl)ethyl]-1,2,4-triazole-3-carbonitrile
SMILESN#Cc1ncn(C(CN)c2ccccc2Cl)n1
InChIInChI=1S/C11H10ClN5/c12-9-4-2-1-3-8(9)10(5-13)17-7-15-11(6-14)16-17/h1-4,7,10H,5,13H2
InChIKeyJTTYNOGFWQFQCM-UHFFFAOYSA-N
XLogP1.35
TPSA80.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.69
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-1-(2-chlorophenyl)ethyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[2-amino-1-(2-chlorophenyl)ethyl]-1,2,4-triazole-3-carbonitrile (CID 62950667) is 1-[2-amino-1-(2-chlorophenyl)ethyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[2-amino-1-(2-chlorophenyl)ethyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[2-amino-1-(2-chlorophenyl)ethyl]-1,2,4-triazole-3-carbonitrile is N#Cc1ncn(C(CN)c2ccccc2Cl)n1.
What is the InChIKey of 1-[2-amino-1-(2-chlorophenyl)ethyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is JTTYNOGFWQFQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN5/c12-9-4-2-1-3-8(9)10(5-13)17-7-15-11(6-14)16-17/h1-4,7,10H,5,13H2.
What are the key properties of 1-[2-amino-1-(2-chlorophenyl)ethyl]-1,2,4-triazole-3-carbonitrile?
1-[2-amino-1-(2-chlorophenyl)ethyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 247.69 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-1-(2-chlorophenyl)ethyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 62950667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).