N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-sulfanylthiophene-2-carboxamide

C9H10N4OS2 — CID 107027924

IUPACN-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-sulfanylthiophene-2-carboxamide
SMILESCn1cnnc1CNC(=O)c1cc(S)cs1
InChIInChI=1S/C9H10N4OS2/c1-13-5-11-12-8(13)3-10-9(14)7-2-6(15)4-16-7/h2,4-5,15H,3H2,1H3,(H,10,14)
InChIKeyDGUJQTXTEOLFLD-UHFFFAOYSA-N
MW254.34 g/mol
LogP1.10
Rot. Bonds3

About N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-sulfanylthiophene-2-carboxamide

N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-sulfanylthiophene-2-carboxamide (PubChem CID 107027924) has the molecular formula C9H10N4OS2 and a molecular weight of 254.34 g/mol. Its IUPAC name is N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-sulfanylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-sulfanylthiophene-2-carboxamide
PubChem CID107027924
Molecular FormulaC9H10N4OS2
Molecular Weight254.34 g/mol
Exact Mass254.03
IUPAC NameN-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-sulfanylthiophene-2-carboxamide
SMILESCn1cnnc1CNC(=O)c1cc(S)cs1
InChIInChI=1S/C9H10N4OS2/c1-13-5-11-12-8(13)3-10-9(14)7-2-6(15)4-16-7/h2,4-5,15H,3H2,1H3,(H,10,14)
InChIKeyDGUJQTXTEOLFLD-UHFFFAOYSA-N
XLogP1.10
TPSA59.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-5-carboxamide
CID 146124157
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-4-carboxamide
CID 55218411
4-fluoro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylbenzamide
CID 107027919
N-[(4-propan-2-ylphenyl)methyl]-4-sulfanylthiophene-2-carboxamide
CID 107027298
4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 47158502
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-oxobutanamide
CID 61004110
N-[2-(carbamoylamino)ethyl]-4-sulfanylthiophene-2-carboxamide
CID 107034097
N-[2-oxo-2-(propan-2-ylamino)ethyl]-4-sulfanylthiophene-2-carboxamide
CID 107023129
N-[(5-methylthiophen-2-yl)methyl]-4-sulfanylthiophene-2-carboxamide
CID 107027830
3-amino-4-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 54904691
4-(ethylamino)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyridine-2-carboxamide
CID 62179357
2-amino-5-hydroxy-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzamide
CID 107074730

Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-sulfanylthiophene-2-carboxamide?
The IUPAC name of N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-sulfanylthiophene-2-carboxamide (CID 107027924) is N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-sulfanylthiophene-2-carboxamide.
What is the SMILES notation for N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-sulfanylthiophene-2-carboxamide?
The canonical SMILES for N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-sulfanylthiophene-2-carboxamide is Cn1cnnc1CNC(=O)c1cc(S)cs1.
What is the InChIKey of N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-sulfanylthiophene-2-carboxamide?
The InChIKey is DGUJQTXTEOLFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4OS2/c1-13-5-11-12-8(13)3-10-9(14)7-2-6(15)4-16-7/h2,4-5,15H,3H2,1H3,(H,10,14).
What are the key properties of N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-sulfanylthiophene-2-carboxamide?
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-sulfanylthiophene-2-carboxamide has a molecular weight of 254.34 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-4-sulfanylthiophene-2-carboxamide is sourced from PubChem (CID 107027924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).