2-methyl-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]furan-3-carboxamide

C12H16N4O2S — CID 95174172

IUPAC2-methyl-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]furan-3-carboxamide
SMILESCc1occc1C(=O)NCc1n[nH]c(=S)n1C(C)C
InChIInChI=1S/C12H16N4O2S/c1-7(2)16-10(14-15-12(16)19)6-13-11(17)9-4-5-18-8(9)3/h4-5,7H,6H2,1-3H3,(H,13,17)(H,15,19)
InChIKeyHHVYALNBXCUYLD-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.35
Rot. Bonds4

About 2-methyl-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]furan-3-carboxamide

2-methyl-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]furan-3-carboxamide (PubChem CID 95174172) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-methyl-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]furan-3-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]furan-3-carboxamide
PubChem CID95174172
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name2-methyl-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]furan-3-carboxamide
SMILESCc1occc1C(=O)NCc1n[nH]c(=S)n1C(C)C
InChIInChI=1S/C12H16N4O2S/c1-7(2)16-10(14-15-12(16)19)6-13-11(17)9-4-5-18-8(9)3/h4-5,7H,6H2,1-3H3,(H,13,17)(H,15,19)
InChIKeyHHVYALNBXCUYLD-UHFFFAOYSA-N
XLogP2.35
TPSA75.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methyl-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]furan-3-carboxamide with MolForge

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Related Compounds

4-butyl-5-(2-methyl-3-furyl)-4H-1,2,4-triazole-3-thiol
CID 1768039
4-ethyl-5-(2-methyl-3-furyl)-4H-1,2,4-triazole-3-thiol
CID 756798
4-allyl-5-(2-methyl-3-furyl)-4H-1,2,4-triazole-3-thiol
CID 843585
4-isobutyl-5-(2-methyl-3-furyl)-4H-1,2,4-triazol-3-yl hydrosulfide
CID 843941
7-(2-Methylfuran-3-carbonyl)-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-D][1,4]diazepin-3-one
CID 91910710
2-Methyl-N-{2-methyl-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-7-YL}furan-3-carboxamide
CID 91910905
N-[2-(Cyclopropylmethyl)-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-7-YL]-2-methylfuran-3-carboxamide
CID 91910908
2,4-Dihydro-4-(1-methylethyl)-5-(2-methyl-3-furanyl)-3H-1,2,4-triazole-3-thione
CID 4511232
5-(2-methyl-3-furyl)-4-propyl-4H-1,2,4-triazole-3-thiol
CID 3325807
4-cyclohexyl-5-(2-methylfuran-3-yl)-4H-1,2,4-triazole-3-thiol
CID 4564706
Dimethyl-[2-[[(2-methylfuran-3-carbonyl)amino]carbamothioylamino]ethyl]azanium
CID 8728963
1-[2-(Dimethylamino)ethyl]-3-[(2-methylfuran-3-carbonyl)amino]thiourea
CID 8728964

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]furan-3-carboxamide?
The IUPAC name of 2-methyl-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]furan-3-carboxamide (CID 95174172) is 2-methyl-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]furan-3-carboxamide.
What is the SMILES notation for 2-methyl-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]furan-3-carboxamide?
The canonical SMILES for 2-methyl-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]furan-3-carboxamide is Cc1occc1C(=O)NCc1n[nH]c(=S)n1C(C)C.
What is the InChIKey of 2-methyl-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]furan-3-carboxamide?
The InChIKey is HHVYALNBXCUYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-7(2)16-10(14-15-12(16)19)6-13-11(17)9-4-5-18-8(9)3/h4-5,7H,6H2,1-3H3,(H,13,17)(H,15,19).
What are the key properties of 2-methyl-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]furan-3-carboxamide?
2-methyl-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]furan-3-carboxamide has a molecular weight of 280.35 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]furan-3-carboxamide is sourced from PubChem (CID 95174172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).