1-methyl-N-(thiophen-3-ylmethyl)triazole-4-carboxamide

C9H10N4OS — CID 71806683

IUPAC1-methyl-N-(thiophen-3-ylmethyl)triazole-4-carboxamide
SMILESCn1cc(C(=O)NCc2ccsc2)nn1
InChIInChI=1S/C9H10N4OS/c1-13-5-8(11-12-13)9(14)10-4-7-2-3-15-6-7/h2-3,5-6H,4H2,1H3,(H,10,14)
InChIKeyUNISEJDUUYUDPB-UHFFFAOYSA-N
MW222.27 g/mol
LogP0.81
Rot. Bonds3

About 1-methyl-N-(thiophen-3-ylmethyl)triazole-4-carboxamide

1-methyl-N-(thiophen-3-ylmethyl)triazole-4-carboxamide (PubChem CID 71806683) has the molecular formula C9H10N4OS and a molecular weight of 222.27 g/mol. Its IUPAC name is 1-methyl-N-(thiophen-3-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-methyl-N-(thiophen-3-ylmethyl)triazole-4-carboxamide
PubChem CID71806683
Molecular FormulaC9H10N4OS
Molecular Weight222.27 g/mol
Exact Mass222.06
IUPAC Name1-methyl-N-(thiophen-3-ylmethyl)triazole-4-carboxamide
SMILESCn1cc(C(=O)NCc2ccsc2)nn1
InChIInChI=1S/C9H10N4OS/c1-13-5-8(11-12-13)9(14)10-4-7-2-3-15-6-7/h2-3,5-6H,4H2,1H3,(H,10,14)
InChIKeyUNISEJDUUYUDPB-UHFFFAOYSA-N
XLogP0.81
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(thiophen-3-ylmethyl)triazole-4-carboxamide?
The IUPAC name of 1-methyl-N-(thiophen-3-ylmethyl)triazole-4-carboxamide (CID 71806683) is 1-methyl-N-(thiophen-3-ylmethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-methyl-N-(thiophen-3-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for 1-methyl-N-(thiophen-3-ylmethyl)triazole-4-carboxamide is Cn1cc(C(=O)NCc2ccsc2)nn1.
What is the InChIKey of 1-methyl-N-(thiophen-3-ylmethyl)triazole-4-carboxamide?
The InChIKey is UNISEJDUUYUDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4OS/c1-13-5-8(11-12-13)9(14)10-4-7-2-3-15-6-7/h2-3,5-6H,4H2,1H3,(H,10,14).
What are the key properties of 1-methyl-N-(thiophen-3-ylmethyl)triazole-4-carboxamide?
1-methyl-N-(thiophen-3-ylmethyl)triazole-4-carboxamide has a molecular weight of 222.27 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(thiophen-3-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 71806683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).