2-[2-amino-5-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]acetonitrile

C12H13N5 — CID 102624772

IUPAC2-[2-amino-5-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]acetonitrile
SMILESCc1nc(C)n(-c2ccc(N)c(CC#N)c2)n1
InChIInChI=1S/C12H13N5/c1-8-15-9(2)17(16-8)11-3-4-12(14)10(7-11)5-6-13/h3-4,7H,5,14H2,1-2H3
InChIKeyYKIWZWIKAGFMQM-UHFFFAOYSA-N
MW227.27 g/mol
LogP1.53
Rot. Bonds2

About 2-[2-amino-5-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]acetonitrile

2-[2-amino-5-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]acetonitrile (PubChem CID 102624772) has the molecular formula C12H13N5 and a molecular weight of 227.27 g/mol. Its IUPAC name is 2-[2-amino-5-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-5-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]acetonitrile
PubChem CID102624772
Molecular FormulaC12H13N5
Molecular Weight227.27 g/mol
Exact Mass227.12
IUPAC Name2-[2-amino-5-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]acetonitrile
SMILESCc1nc(C)n(-c2ccc(N)c(CC#N)c2)n1
InChIInChI=1S/C12H13N5/c1-8-15-9(2)17(16-8)11-3-4-12(14)10(7-11)5-6-13/h3-4,7H,5,14H2,1-2H3
InChIKeyYKIWZWIKAGFMQM-UHFFFAOYSA-N
XLogP1.53
TPSA80.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]acetonitrile?
The IUPAC name of 2-[2-amino-5-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]acetonitrile (CID 102624772) is 2-[2-amino-5-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-5-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]acetonitrile?
The canonical SMILES for 2-[2-amino-5-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]acetonitrile is Cc1nc(C)n(-c2ccc(N)c(CC#N)c2)n1.
What is the InChIKey of 2-[2-amino-5-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]acetonitrile?
The InChIKey is YKIWZWIKAGFMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5/c1-8-15-9(2)17(16-8)11-3-4-12(14)10(7-11)5-6-13/h3-4,7H,5,14H2,1-2H3.
What are the key properties of 2-[2-amino-5-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]acetonitrile?
2-[2-amino-5-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]acetonitrile has a molecular weight of 227.27 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]acetonitrile is sourced from PubChem (CID 102624772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).