1-(5-chloro-2-methoxyphenyl)-5-thiophen-2-yltriazole-4-carbonitrile

C14H9ClN4OS — CID 94938759

IUPAC1-(5-chloro-2-methoxyphenyl)-5-thiophen-2-yltriazole-4-carbonitrile
SMILESCOc1ccc(Cl)cc1-n1nnc(C#N)c1-c1cccs1
InChIInChI=1S/C14H9ClN4OS/c1-20-12-5-4-9(15)7-11(12)19-14(10(8-16)17-18-19)13-3-2-6-21-13/h2-7H,1H3
InChIKeyCLQYLOFZSPLAGO-UHFFFAOYSA-N
MW316.77 g/mol
LogP3.53
Rot. Bonds3

About 1-(5-chloro-2-methoxyphenyl)-5-thiophen-2-yltriazole-4-carbonitrile

1-(5-chloro-2-methoxyphenyl)-5-thiophen-2-yltriazole-4-carbonitrile (PubChem CID 94938759) has the molecular formula C14H9ClN4OS and a molecular weight of 316.77 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-5-thiophen-2-yltriazole-4-carbonitrile.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-5-thiophen-2-yltriazole-4-carbonitrile
PubChem CID94938759
Molecular FormulaC14H9ClN4OS
Molecular Weight316.77 g/mol
Exact Mass316.02
IUPAC Name1-(5-chloro-2-methoxyphenyl)-5-thiophen-2-yltriazole-4-carbonitrile
SMILESCOc1ccc(Cl)cc1-n1nnc(C#N)c1-c1cccs1
InChIInChI=1S/C14H9ClN4OS/c1-20-12-5-4-9(15)7-11(12)19-14(10(8-16)17-18-19)13-3-2-6-21-13/h2-7H,1H3
InChIKeyCLQYLOFZSPLAGO-UHFFFAOYSA-N
XLogP3.53
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.77
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-chloro-2-methoxyphenyl)-5-pentan-3-yltriazole-4-carbonitrile
CID 82198943
1-(4-propan-2-ylphenyl)-5-thiophen-2-yltriazole-4-carbonitrile
CID 82197631
[1-(2-methoxy-5-methylphenyl)-5-thiophen-2-yltriazol-4-yl]methanamine
CID 82200714
1-(4-ethylphenyl)-5-thiophen-2-yltriazole-4-carbonitrile
CID 82198391
3-(5-chloro-2-methoxyphenyl)furo[3,4-d]triazole-4,6-dione
CID 82369550
[1-(4-chloro-2-methylphenyl)-5-thiophen-2-yltriazol-4-yl]methanol
CID 94935792
1-(2-methoxyphenyl)-5-thiophen-2-yltriazole-4-carbaldehyde
CID 82199012
1-(4-chloro-2-methylphenyl)-5-phenyltriazole-4-carbonitrile
CID 82195223
[1-(2,4-dimethoxyphenyl)-5-thiophen-2-yltriazol-4-yl]methanol
CID 94938175
1-(2-methoxyphenyl)-5-pyridin-3-yltriazole-4-carbonitrile
CID 82199035
1-(2-methoxy-5-methylphenyl)-5-propan-2-yltriazole-4-carbonitrile
CID 82200655
1-(2-methylprop-2-enyl)-5-thiophen-2-yltriazole-4-carbonitrile
CID 82210669

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-5-thiophen-2-yltriazole-4-carbonitrile?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-5-thiophen-2-yltriazole-4-carbonitrile (CID 94938759) is 1-(5-chloro-2-methoxyphenyl)-5-thiophen-2-yltriazole-4-carbonitrile.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-5-thiophen-2-yltriazole-4-carbonitrile?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-5-thiophen-2-yltriazole-4-carbonitrile is COc1ccc(Cl)cc1-n1nnc(C#N)c1-c1cccs1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-5-thiophen-2-yltriazole-4-carbonitrile?
The InChIKey is CLQYLOFZSPLAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN4OS/c1-20-12-5-4-9(15)7-11(12)19-14(10(8-16)17-18-19)13-3-2-6-21-13/h2-7H,1H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-5-thiophen-2-yltriazole-4-carbonitrile?
1-(5-chloro-2-methoxyphenyl)-5-thiophen-2-yltriazole-4-carbonitrile has a molecular weight of 316.77 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-5-thiophen-2-yltriazole-4-carbonitrile is sourced from PubChem (CID 94938759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).