N-methyl-N-[(3-methylthiophen-2-yl)methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide

C10H12N4O2S — CID 137255646

IUPACN-methyl-N-[(3-methylthiophen-2-yl)methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
SMILESCc1ccsc1CN(C)C(=O)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C10H12N4O2S/c1-6-3-4-17-7(6)5-14(2)9(15)8-11-10(16)13-12-8/h3-4H,5H2,1-2H3,(H2,11,12,13,16)
InChIKeySQGHAFLOYWUJSL-UHFFFAOYSA-N
MW252.30 g/mol
LogP0.74
Rot. Bonds3

About N-methyl-N-[(3-methylthiophen-2-yl)methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide

N-methyl-N-[(3-methylthiophen-2-yl)methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide (PubChem CID 137255646) has the molecular formula C10H12N4O2S and a molecular weight of 252.30 g/mol. Its IUPAC name is N-methyl-N-[(3-methylthiophen-2-yl)methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[(3-methylthiophen-2-yl)methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
PubChem CID137255646
Molecular FormulaC10H12N4O2S
Molecular Weight252.30 g/mol
Exact Mass252.07
IUPAC NameN-methyl-N-[(3-methylthiophen-2-yl)methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide
SMILESCc1ccsc1CN(C)C(=O)c1n[nH]c(=O)[nH]1
InChIInChI=1S/C10H12N4O2S/c1-6-3-4-17-7(6)5-14(2)9(15)8-11-10(16)13-12-8/h3-4H,5H2,1-2H3,(H2,11,12,13,16)
InChIKeySQGHAFLOYWUJSL-UHFFFAOYSA-N
XLogP0.74
TPSA81.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(3-methylthiophen-2-yl)methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-methyl-N-[(3-methylthiophen-2-yl)methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide (CID 137255646) is N-methyl-N-[(3-methylthiophen-2-yl)methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-methyl-N-[(3-methylthiophen-2-yl)methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-methyl-N-[(3-methylthiophen-2-yl)methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide is Cc1ccsc1CN(C)C(=O)c1n[nH]c(=O)[nH]1.
What is the InChIKey of N-methyl-N-[(3-methylthiophen-2-yl)methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
The InChIKey is SQGHAFLOYWUJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2S/c1-6-3-4-17-7(6)5-14(2)9(15)8-11-10(16)13-12-8/h3-4H,5H2,1-2H3,(H2,11,12,13,16).
What are the key properties of N-methyl-N-[(3-methylthiophen-2-yl)methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide?
N-methyl-N-[(3-methylthiophen-2-yl)methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide has a molecular weight of 252.30 g/mol, XLogP of 0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(3-methylthiophen-2-yl)methyl]-5-oxo-1,4-dihydro-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 137255646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).