6-[5-amino-3-(2-chloroanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile

C14H10ClN7 — CID 56595691

IUPAC6-[5-amino-3-(2-chloroanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(-n2nc(Nc3ccccc3Cl)nc2N)nc1
InChIInChI=1S/C14H10ClN7/c15-10-3-1-2-4-11(10)19-14-20-13(17)22(21-14)12-6-5-9(7-16)8-18-12/h1-6,8H,(H3,17,19,20,21)
InChIKeyQYZYODZZZGIMSS-UHFFFAOYSA-N
MW311.74 g/mol
LogP2.51
Rot. Bonds3

About 6-[5-amino-3-(2-chloroanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile

6-[5-amino-3-(2-chloroanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile (PubChem CID 56595691) has the molecular formula C14H10ClN7 and a molecular weight of 311.74 g/mol. Its IUPAC name is 6-[5-amino-3-(2-chloroanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[5-amino-3-(2-chloroanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile
PubChem CID56595691
Molecular FormulaC14H10ClN7
Molecular Weight311.74 g/mol
Exact Mass311.07
IUPAC Name6-[5-amino-3-(2-chloroanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(-n2nc(Nc3ccccc3Cl)nc2N)nc1
InChIInChI=1S/C14H10ClN7/c15-10-3-1-2-4-11(10)19-14-20-13(17)22(21-14)12-6-5-9(7-16)8-18-12/h1-6,8H,(H3,17,19,20,21)
InChIKeyQYZYODZZZGIMSS-UHFFFAOYSA-N
XLogP2.51
TPSA105.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.74
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[5-amino-3-(2-chloroanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[5-amino-3-(2-chloroanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile (CID 56595691) is 6-[5-amino-3-(2-chloroanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[5-amino-3-(2-chloroanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[5-amino-3-(2-chloroanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(-n2nc(Nc3ccccc3Cl)nc2N)nc1.
What is the InChIKey of 6-[5-amino-3-(2-chloroanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile?
The InChIKey is QYZYODZZZGIMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN7/c15-10-3-1-2-4-11(10)19-14-20-13(17)22(21-14)12-6-5-9(7-16)8-18-12/h1-6,8H,(H3,17,19,20,21).
What are the key properties of 6-[5-amino-3-(2-chloroanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile?
6-[5-amino-3-(2-chloroanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile has a molecular weight of 311.74 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-amino-3-(2-chloroanilino)-1,2,4-triazol-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 56595691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).