2-chloro-4-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methylamino]benzonitrile

C14H10ClN5S — CID 133355288

IUPAC2-chloro-4-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2nc(-c3cccs3)n[nH]2)cc1Cl
InChIInChI=1S/C14H10ClN5S/c15-11-6-10(4-3-9(11)7-16)17-8-13-18-14(20-19-13)12-2-1-5-21-12/h1-6,17H,8H2,(H,18,19,20)
InChIKeyBOJDMVQXXCPCJX-UHFFFAOYSA-N
MW315.79 g/mol
LogP3.67
Rot. Bonds4

About 2-chloro-4-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methylamino]benzonitrile

2-chloro-4-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methylamino]benzonitrile (PubChem CID 133355288) has the molecular formula C14H10ClN5S and a molecular weight of 315.79 g/mol. Its IUPAC name is 2-chloro-4-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methylamino]benzonitrile
PubChem CID133355288
Molecular FormulaC14H10ClN5S
Molecular Weight315.79 g/mol
Exact Mass315.03
IUPAC Name2-chloro-4-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2nc(-c3cccs3)n[nH]2)cc1Cl
InChIInChI=1S/C14H10ClN5S/c15-11-6-10(4-3-9(11)7-16)17-8-13-18-14(20-19-13)12-2-1-5-21-12/h1-6,17H,8H2,(H,18,19,20)
InChIKeyBOJDMVQXXCPCJX-UHFFFAOYSA-N
XLogP3.67
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.79
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]aniline
CID 62732644
6-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methylamino]pyridine-3-carbonitrile
CID 133293696
N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]propan-2-amine
CID 62732833
N-(3-chloro-4-cyanophenyl)-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
CID 26659353
4-(4-fluorophenyl)-N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]-1,3-thiazol-2-amine
CID 133372541
2-chloro-4-[(4-methylsulfanylphenyl)methylamino]benzonitrile
CID 43347931
2-chloro-4-(1H-indol-2-ylmethylamino)benzonitrile
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2-chloro-4-[(2,6-dimethylphenyl)methylamino]benzonitrile
CID 78997573
N-methyl-2-(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)ethanamine
CID 62734149
4-N,4-N-dimethyl-2-N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 133293639
2-chloro-4-(pyridazin-3-ylmethylamino)benzonitrile
CID 106832844
2-chloro-4-(2,3-dihydro-1H-inden-5-ylmethylamino)benzonitrile
CID 63939427

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methylamino]benzonitrile?
The IUPAC name of 2-chloro-4-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methylamino]benzonitrile (CID 133355288) is 2-chloro-4-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methylamino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methylamino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methylamino]benzonitrile is N#Cc1ccc(NCc2nc(-c3cccs3)n[nH]2)cc1Cl.
What is the InChIKey of 2-chloro-4-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methylamino]benzonitrile?
The InChIKey is BOJDMVQXXCPCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN5S/c15-11-6-10(4-3-9(11)7-16)17-8-13-18-14(20-19-13)12-2-1-5-21-12/h1-6,17H,8H2,(H,18,19,20).
What are the key properties of 2-chloro-4-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methylamino]benzonitrile?
2-chloro-4-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methylamino]benzonitrile has a molecular weight of 315.79 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methylamino]benzonitrile is sourced from PubChem (CID 133355288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).