5-chloro-N-[(1-thiophen-2-yltriazol-4-yl)methyl]thiophene-2-carboxamide

C12H9ClN4OS2 — CID 122245663

IUPAC5-chloro-N-[(1-thiophen-2-yltriazol-4-yl)methyl]thiophene-2-carboxamide
SMILESO=C(NCc1cn(-c2cccs2)nn1)c1ccc(Cl)s1
InChIInChI=1S/C12H9ClN4OS2/c13-10-4-3-9(20-10)12(18)14-6-8-7-17(16-15-8)11-2-1-5-19-11/h1-5,7H,6H2,(H,14,18)
InChIKeyKREHTOKUKZFLPD-UHFFFAOYSA-N
MW324.82 g/mol
LogP2.97
Rot. Bonds4

About 5-chloro-N-[(1-thiophen-2-yltriazol-4-yl)methyl]thiophene-2-carboxamide

5-chloro-N-[(1-thiophen-2-yltriazol-4-yl)methyl]thiophene-2-carboxamide (PubChem CID 122245663) has the molecular formula C12H9ClN4OS2 and a molecular weight of 324.82 g/mol. Its IUPAC name is 5-chloro-N-[(1-thiophen-2-yltriazol-4-yl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(1-thiophen-2-yltriazol-4-yl)methyl]thiophene-2-carboxamide
PubChem CID122245663
Molecular FormulaC12H9ClN4OS2
Molecular Weight324.82 g/mol
Exact Mass323.99
IUPAC Name5-chloro-N-[(1-thiophen-2-yltriazol-4-yl)methyl]thiophene-2-carboxamide
SMILESO=C(NCc1cn(-c2cccs2)nn1)c1ccc(Cl)s1
InChIInChI=1S/C12H9ClN4OS2/c13-10-4-3-9(20-10)12(18)14-6-8-7-17(16-15-8)11-2-1-5-19-11/h1-5,7H,6H2,(H,14,18)
InChIKeyKREHTOKUKZFLPD-UHFFFAOYSA-N
XLogP2.97
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.82
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 24988363
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CID 57640539
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CID 57640703
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CID 57640720
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CID 57640764
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CID 57640805

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1-thiophen-2-yltriazol-4-yl)methyl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[(1-thiophen-2-yltriazol-4-yl)methyl]thiophene-2-carboxamide (CID 122245663) is 5-chloro-N-[(1-thiophen-2-yltriazol-4-yl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(1-thiophen-2-yltriazol-4-yl)methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(1-thiophen-2-yltriazol-4-yl)methyl]thiophene-2-carboxamide is O=C(NCc1cn(-c2cccs2)nn1)c1ccc(Cl)s1.
What is the InChIKey of 5-chloro-N-[(1-thiophen-2-yltriazol-4-yl)methyl]thiophene-2-carboxamide?
The InChIKey is KREHTOKUKZFLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4OS2/c13-10-4-3-9(20-10)12(18)14-6-8-7-17(16-15-8)11-2-1-5-19-11/h1-5,7H,6H2,(H,14,18).
What are the key properties of 5-chloro-N-[(1-thiophen-2-yltriazol-4-yl)methyl]thiophene-2-carboxamide?
5-chloro-N-[(1-thiophen-2-yltriazol-4-yl)methyl]thiophene-2-carboxamide has a molecular weight of 324.82 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(1-thiophen-2-yltriazol-4-yl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 122245663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).