N-[4-methylsulfanyl-1-oxo-1-(1H-1,2,4-triazol-5-ylamino)butan-2-yl]furan-2-carboxamide

C12H15N5O3S — CID 42954275

IUPACN-[4-methylsulfanyl-1-oxo-1-(1H-1,2,4-triazol-5-ylamino)butan-2-yl]furan-2-carboxamide
SMILESCSCCC(NC(=O)c1ccco1)C(=O)Nc1ncn[nH]1
InChIInChI=1S/C12H15N5O3S/c1-21-6-4-8(10(18)16-12-13-7-14-17-12)15-11(19)9-3-2-5-20-9/h2-3,5,7-8H,4,6H2,1H3,(H,15,19)(H2,13,14,16,17,18)
InChIKeyVHHOTKZRMGIESK-UHFFFAOYSA-N
MW309.35 g/mol
LogP0.89
Rot. Bonds7

About N-[4-methylsulfanyl-1-oxo-1-(1H-1,2,4-triazol-5-ylamino)butan-2-yl]furan-2-carboxamide

N-[4-methylsulfanyl-1-oxo-1-(1H-1,2,4-triazol-5-ylamino)butan-2-yl]furan-2-carboxamide (PubChem CID 42954275) has the molecular formula C12H15N5O3S and a molecular weight of 309.35 g/mol. Its IUPAC name is N-[4-methylsulfanyl-1-oxo-1-(1H-1,2,4-triazol-5-ylamino)butan-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-methylsulfanyl-1-oxo-1-(1H-1,2,4-triazol-5-ylamino)butan-2-yl]furan-2-carboxamide
PubChem CID42954275
Molecular FormulaC12H15N5O3S
Molecular Weight309.35 g/mol
Exact Mass309.09
IUPAC NameN-[4-methylsulfanyl-1-oxo-1-(1H-1,2,4-triazol-5-ylamino)butan-2-yl]furan-2-carboxamide
SMILESCSCCC(NC(=O)c1ccco1)C(=O)Nc1ncn[nH]1
InChIInChI=1S/C12H15N5O3S/c1-21-6-4-8(10(18)16-12-13-7-14-17-12)15-11(19)9-3-2-5-20-9/h2-3,5,7-8H,4,6H2,1H3,(H,15,19)(H2,13,14,16,17,18)
InChIKeyVHHOTKZRMGIESK-UHFFFAOYSA-N
XLogP0.89
TPSA112.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[4-methylsulfanyl-1-oxo-1-(1H-1,2,4-triazol-5-ylamino)butan-2-yl]furan-2-carboxamide with MolForge

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Related Compounds

N-[(2R)-3-methyl-1-oxo-1-(1H-1,2,4-triazol-5-ylamino)butan-2-yl]furan-2-carboxamide
CID 30866106
N-[1-[(6-methoxy-3-pyridinyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 16573534
N-[(2R)-1-(4-methoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 2438761
N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-pyrrolidin-1-ylanilino)butan-2-yl]furan-2-carboxamide
CID 42146908
N-[(2R)-4-methylsulfanyl-1-oxo-1-[2-(pyridine-2-carbonyl)hydrazinyl]butan-2-yl]furan-2-carboxamide
CID 27662277
N-[4-methylsulfanyl-1-oxo-1-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]butan-2-yl]furan-2-carboxamide
CID 17459688
N-[4-methylsulfanyl-1-oxo-1-[2-(3-phenyl-1H-pyrazole-5-carbonyl)hydrazinyl]butan-2-yl]furan-2-carboxamide
CID 24541020
N-[4-methylsulfanyl-1-oxo-1-[2-(pyrazine-2-carbonyl)hydrazinyl]butan-2-yl]furan-2-carboxamide
CID 24618554
N-[1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 24597987
N-[(2S)-4-methylsulfanyl-1-oxo-1-[[(2R)-2-phenylpropyl]amino]butan-2-yl]furan-2-carboxamide
CID 31116257
N-[(2S)-1-[2-(4-chlorophenyl)ethylamino]-4-methylsulfanyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 7872328
(2S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-methylsulfanyl-N-(1H-1,2,4-triazol-5-yl)butanamide
CID 99807122

Frequently Asked Questions

What is the IUPAC name of N-[4-methylsulfanyl-1-oxo-1-(1H-1,2,4-triazol-5-ylamino)butan-2-yl]furan-2-carboxamide?
The IUPAC name of N-[4-methylsulfanyl-1-oxo-1-(1H-1,2,4-triazol-5-ylamino)butan-2-yl]furan-2-carboxamide (CID 42954275) is N-[4-methylsulfanyl-1-oxo-1-(1H-1,2,4-triazol-5-ylamino)butan-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[4-methylsulfanyl-1-oxo-1-(1H-1,2,4-triazol-5-ylamino)butan-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[4-methylsulfanyl-1-oxo-1-(1H-1,2,4-triazol-5-ylamino)butan-2-yl]furan-2-carboxamide is CSCCC(NC(=O)c1ccco1)C(=O)Nc1ncn[nH]1.
What is the InChIKey of N-[4-methylsulfanyl-1-oxo-1-(1H-1,2,4-triazol-5-ylamino)butan-2-yl]furan-2-carboxamide?
The InChIKey is VHHOTKZRMGIESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3S/c1-21-6-4-8(10(18)16-12-13-7-14-17-12)15-11(19)9-3-2-5-20-9/h2-3,5,7-8H,4,6H2,1H3,(H,15,19)(H2,13,14,16,17,18).
What are the key properties of N-[4-methylsulfanyl-1-oxo-1-(1H-1,2,4-triazol-5-ylamino)butan-2-yl]furan-2-carboxamide?
N-[4-methylsulfanyl-1-oxo-1-(1H-1,2,4-triazol-5-ylamino)butan-2-yl]furan-2-carboxamide has a molecular weight of 309.35 g/mol, XLogP of 0.89, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methylsulfanyl-1-oxo-1-(1H-1,2,4-triazol-5-ylamino)butan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 42954275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).