2-(3-amino-1,2,4-triazol-1-yl)-5-(trifluoromethyl)benzonitrile

C10H6F3N5 — CID 61176608

IUPAC2-(3-amino-1,2,4-triazol-1-yl)-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1-n1cnc(N)n1
InChIInChI=1S/C10H6F3N5/c11-10(12,13)7-1-2-8(6(3-7)4-14)18-5-16-9(15)17-18/h1-3,5H,(H2,15,17)
InChIKeyCRPCNKDSPXCWAP-UHFFFAOYSA-N
MW253.19 g/mol
LogP1.74
Rot. Bonds1

About 2-(3-amino-1,2,4-triazol-1-yl)-5-(trifluoromethyl)benzonitrile

2-(3-amino-1,2,4-triazol-1-yl)-5-(trifluoromethyl)benzonitrile (PubChem CID 61176608) has the molecular formula C10H6F3N5 and a molecular weight of 253.19 g/mol. Its IUPAC name is 2-(3-amino-1,2,4-triazol-1-yl)-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(3-amino-1,2,4-triazol-1-yl)-5-(trifluoromethyl)benzonitrile
PubChem CID61176608
Molecular FormulaC10H6F3N5
Molecular Weight253.19 g/mol
Exact Mass253.06
IUPAC Name2-(3-amino-1,2,4-triazol-1-yl)-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1-n1cnc(N)n1
InChIInChI=1S/C10H6F3N5/c11-10(12,13)7-1-2-8(6(3-7)4-14)18-5-16-9(15)17-18/h1-3,5H,(H2,15,17)
InChIKeyCRPCNKDSPXCWAP-UHFFFAOYSA-N
XLogP1.74
TPSA80.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.19
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(3-amino-1,2,4-triazol-1-yl)-5-(trifluoromethyl)benzonitrile (CID 61176608) is 2-(3-amino-1,2,4-triazol-1-yl)-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(3-amino-1,2,4-triazol-1-yl)-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(3-amino-1,2,4-triazol-1-yl)-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)ccc1-n1cnc(N)n1.
What is the InChIKey of 2-(3-amino-1,2,4-triazol-1-yl)-5-(trifluoromethyl)benzonitrile?
The InChIKey is CRPCNKDSPXCWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3N5/c11-10(12,13)7-1-2-8(6(3-7)4-14)18-5-16-9(15)17-18/h1-3,5H,(H2,15,17).
What are the key properties of 2-(3-amino-1,2,4-triazol-1-yl)-5-(trifluoromethyl)benzonitrile?
2-(3-amino-1,2,4-triazol-1-yl)-5-(trifluoromethyl)benzonitrile has a molecular weight of 253.19 g/mol, XLogP of 1.74, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-1,2,4-triazol-1-yl)-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 61176608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).