5-amino-1-(3,5-dichlorophenyl)triazole-4-carbonitrile

C9H5Cl2N5 — CID 2726277

IUPAC5-amino-1-(3,5-dichlorophenyl)triazole-4-carbonitrile
SMILESN#Cc1nnn(-c2cc(Cl)cc(Cl)c2)c1N
InChIInChI=1S/C9H5Cl2N5/c10-5-1-6(11)3-7(2-5)16-9(13)8(4-12)14-15-16/h1-3H,13H2
InChIKeySNVSYDXPPSXKMH-UHFFFAOYSA-N
MW254.08 g/mol
LogP2.03
Rot. Bonds1

About 5-amino-1-(3,5-dichlorophenyl)triazole-4-carbonitrile

5-amino-1-(3,5-dichlorophenyl)triazole-4-carbonitrile (PubChem CID 2726277) has the molecular formula C9H5Cl2N5 and a molecular weight of 254.08 g/mol. Its IUPAC name is 5-amino-1-(3,5-dichlorophenyl)triazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-(3,5-dichlorophenyl)triazole-4-carbonitrile
PubChem CID2726277
Molecular FormulaC9H5Cl2N5
Molecular Weight254.08 g/mol
Exact Mass252.99
IUPAC Name5-amino-1-(3,5-dichlorophenyl)triazole-4-carbonitrile
SMILESN#Cc1nnn(-c2cc(Cl)cc(Cl)c2)c1N
InChIInChI=1S/C9H5Cl2N5/c10-5-1-6(11)3-7(2-5)16-9(13)8(4-12)14-15-16/h1-3H,13H2
InChIKeySNVSYDXPPSXKMH-UHFFFAOYSA-N
XLogP2.03
TPSA80.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.08
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(3,5-dichlorophenyl)triazole-4-carbonitrile?
The IUPAC name of 5-amino-1-(3,5-dichlorophenyl)triazole-4-carbonitrile (CID 2726277) is 5-amino-1-(3,5-dichlorophenyl)triazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-(3,5-dichlorophenyl)triazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-(3,5-dichlorophenyl)triazole-4-carbonitrile is N#Cc1nnn(-c2cc(Cl)cc(Cl)c2)c1N.
What is the InChIKey of 5-amino-1-(3,5-dichlorophenyl)triazole-4-carbonitrile?
The InChIKey is SNVSYDXPPSXKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2N5/c10-5-1-6(11)3-7(2-5)16-9(13)8(4-12)14-15-16/h1-3H,13H2.
What are the key properties of 5-amino-1-(3,5-dichlorophenyl)triazole-4-carbonitrile?
5-amino-1-(3,5-dichlorophenyl)triazole-4-carbonitrile has a molecular weight of 254.08 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(3,5-dichlorophenyl)triazole-4-carbonitrile is sourced from PubChem (CID 2726277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).