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

C13H18N4O2S — CID 91788890

IUPAC2-methyl-5-propan-2-yl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]furan-3-carboxamide
SMILESCc1oc(C(C)C)cc1C(=O)NCCSc1ncn[nH]1
InChIInChI=1S/C13H18N4O2S/c1-8(2)11-6-10(9(3)19-11)12(18)14-4-5-20-13-15-7-16-17-13/h6-8H,4-5H2,1-3H3,(H,14,18)(H,15,16,17)
InChIKeyVXVGDHIPWSCSCQ-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.35
Rot. Bonds6

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

2-methyl-5-propan-2-yl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]furan-3-carboxamide (PubChem CID 91788890) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 2-methyl-5-propan-2-yl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]furan-3-carboxamide.

Molecular Properties

Compound Name2-methyl-5-propan-2-yl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]furan-3-carboxamide
PubChem CID91788890
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Name2-methyl-5-propan-2-yl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]furan-3-carboxamide
SMILESCc1oc(C(C)C)cc1C(=O)NCCSc1ncn[nH]1
InChIInChI=1S/C13H18N4O2S/c1-8(2)11-6-10(9(3)19-11)12(18)14-4-5-20-13-15-7-16-17-13/h6-8H,4-5H2,1-3H3,(H,14,18)(H,15,16,17)
InChIKeyVXVGDHIPWSCSCQ-UHFFFAOYSA-N
XLogP2.35
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4,6-dimethyl-2-oxo-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 95192396
5-(4-methoxyphenyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]furan-2-carboxamide
CID 131931769
4-fluoro-3-methoxy-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]benzamide
CID 131929584
2-methyl-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)furan-3-carboxylic acid
CID 43477282
1-ethyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]pyrazole-3-carboxamide
CID 131943513
1-[1-(2-methoxyphenyl)ethyl]-1-methyl-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea
CID 121496466
2-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide
CID 100794530
2-pyridin-4-yl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]quinoline-4-carboxamide
CID 72852185
2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide
CID 100795071
1-ethyl-1-[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea
CID 126449441
2-[ethyl-(4-fluorophenyl)sulfonylamino]-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]acetamide
CID 100796860
N-[2-(diethylamino)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 134016776

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-propan-2-yl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]furan-3-carboxamide?
The IUPAC name of 2-methyl-5-propan-2-yl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]furan-3-carboxamide (CID 91788890) is 2-methyl-5-propan-2-yl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]furan-3-carboxamide.
What is the SMILES notation for 2-methyl-5-propan-2-yl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]furan-3-carboxamide?
The canonical SMILES for 2-methyl-5-propan-2-yl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]furan-3-carboxamide is Cc1oc(C(C)C)cc1C(=O)NCCSc1ncn[nH]1.
What is the InChIKey of 2-methyl-5-propan-2-yl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]furan-3-carboxamide?
The InChIKey is VXVGDHIPWSCSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-8(2)11-6-10(9(3)19-11)12(18)14-4-5-20-13-15-7-16-17-13/h6-8H,4-5H2,1-3H3,(H,14,18)(H,15,16,17).
What are the key properties of 2-methyl-5-propan-2-yl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]furan-3-carboxamide?
2-methyl-5-propan-2-yl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]furan-3-carboxamide has a molecular weight of 294.38 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-propan-2-yl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]furan-3-carboxamide is sourced from PubChem (CID 91788890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).