5-chloro-2-[1-(1-phenyltriazol-4-yl)ethylamino]benzonitrile

C17H14ClN5 — CID 133365505

IUPAC5-chloro-2-[1-(1-phenyltriazol-4-yl)ethylamino]benzonitrile
SMILESCC(Nc1ccc(Cl)cc1C#N)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C17H14ClN5/c1-12(20-16-8-7-14(18)9-13(16)10-19)17-11-23(22-21-17)15-5-3-2-4-6-15/h2-9,11-12,20H,1H3
InChIKeyVXNFKLDEPARJAV-UHFFFAOYSA-N
MW323.79 g/mol
LogP3.97
Rot. Bonds4

About 5-chloro-2-[1-(1-phenyltriazol-4-yl)ethylamino]benzonitrile

5-chloro-2-[1-(1-phenyltriazol-4-yl)ethylamino]benzonitrile (PubChem CID 133365505) has the molecular formula C17H14ClN5 and a molecular weight of 323.79 g/mol. Its IUPAC name is 5-chloro-2-[1-(1-phenyltriazol-4-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[1-(1-phenyltriazol-4-yl)ethylamino]benzonitrile
PubChem CID133365505
Molecular FormulaC17H14ClN5
Molecular Weight323.79 g/mol
Exact Mass323.09
IUPAC Name5-chloro-2-[1-(1-phenyltriazol-4-yl)ethylamino]benzonitrile
SMILESCC(Nc1ccc(Cl)cc1C#N)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C17H14ClN5/c1-12(20-16-8-7-14(18)9-13(16)10-19)17-11-23(22-21-17)15-5-3-2-4-6-15/h2-9,11-12,20H,1H3
InChIKeyVXNFKLDEPARJAV-UHFFFAOYSA-N
XLogP3.97
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.79
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-4-[1-(1-phenyltriazol-4-yl)ethylamino]benzonitrile
CID 133365391
4-chloro-2-phenyl-5-[1-(1-phenyltriazol-4-yl)ethylamino]pyridazin-3-one
CID 133365427
5-chloro-2-[1-(furan-2-yl)ethylamino]benzonitrile
CID 62494326
5-chloro-2-[1-(2H-tetrazol-5-yl)ethylamino]benzonitrile
CID 62495199
5-bromo-4-methyl-N-[1-(1-phenyltriazol-4-yl)ethyl]pyridin-2-amine
CID 133404438
5-chloro-2-[1-(4-methylphenyl)ethylamino]benzonitrile
CID 55209456
4-(1-chloroethyl)-1-phenyltriazole
CID 71756176
2-(but-3-yn-2-ylamino)-5-chlorobenzonitrile
CID 114417378
2-[1-(3-aminophenyl)ethylamino]-5-chlorobenzonitrile
CID 62494887
(2,4-dichlorophenyl)-(1-phenyltriazol-4-yl)methanol
CID 53244245
4-methyl-5-nitro-N-[1-(1-phenyltriazol-4-yl)ethyl]pyridin-2-amine
CID 133365275
6-methyl-N-[1-(1-phenyltriazol-4-yl)ethyl]quinazolin-4-amine
CID 133365485

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[1-(1-phenyltriazol-4-yl)ethylamino]benzonitrile?
The IUPAC name of 5-chloro-2-[1-(1-phenyltriazol-4-yl)ethylamino]benzonitrile (CID 133365505) is 5-chloro-2-[1-(1-phenyltriazol-4-yl)ethylamino]benzonitrile.
What is the SMILES notation for 5-chloro-2-[1-(1-phenyltriazol-4-yl)ethylamino]benzonitrile?
The canonical SMILES for 5-chloro-2-[1-(1-phenyltriazol-4-yl)ethylamino]benzonitrile is CC(Nc1ccc(Cl)cc1C#N)c1cn(-c2ccccc2)nn1.
What is the InChIKey of 5-chloro-2-[1-(1-phenyltriazol-4-yl)ethylamino]benzonitrile?
The InChIKey is VXNFKLDEPARJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5/c1-12(20-16-8-7-14(18)9-13(16)10-19)17-11-23(22-21-17)15-5-3-2-4-6-15/h2-9,11-12,20H,1H3.
What are the key properties of 5-chloro-2-[1-(1-phenyltriazol-4-yl)ethylamino]benzonitrile?
5-chloro-2-[1-(1-phenyltriazol-4-yl)ethylamino]benzonitrile has a molecular weight of 323.79 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[1-(1-phenyltriazol-4-yl)ethylamino]benzonitrile is sourced from PubChem (CID 133365505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).