(2S)-N-(furan-2-ylmethyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide

C13H18N4O3S — CID 8628282

IUPAC(2S)-N-(furan-2-ylmethyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCCn1c(S[C@@H](C)C(=O)NCc2ccco2)n[nH]c1=O
InChIInChI=1S/C13H18N4O3S/c1-3-6-17-12(19)15-16-13(17)21-9(2)11(18)14-8-10-5-4-7-20-10/h4-5,7,9H,3,6,8H2,1-2H3,(H,14,18)(H,15,19)/t9-/m0/s1
InChIKeyIWIISOSQRZWFBE-VIFPVBQESA-N
MW310.38 g/mol
LogP1.37
Rot. Bonds7

About (2S)-N-(furan-2-ylmethyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide

(2S)-N-(furan-2-ylmethyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (PubChem CID 8628282) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is (2S)-N-(furan-2-ylmethyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(furan-2-ylmethyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
PubChem CID8628282
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Name(2S)-N-(furan-2-ylmethyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
SMILESCCCn1c(S[C@@H](C)C(=O)NCc2ccco2)n[nH]c1=O
InChIInChI=1S/C13H18N4O3S/c1-3-6-17-12(19)15-16-13(17)21-9(2)11(18)14-8-10-5-4-7-20-10/h4-5,7,9H,3,6,8H2,1-2H3,(H,14,18)(H,15,19)/t9-/m0/s1
InChIKeyIWIISOSQRZWFBE-VIFPVBQESA-N
XLogP1.37
TPSA92.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-N-(furan-2-ylmethyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide with MolForge

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Related Compounds

(2R)-N-benzyl-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7455647
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 43015241
(2S)-2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]propanamide
CID 8574329
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 46621722
(2S)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 41496433
(2R)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 8611762
N-(4-chlorophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42974855
(2R)-N-ethyl-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8602371
(2S)-N-(furan-2-ylmethyl)-2-[(12-oxo-11-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide
CID 7558081
2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 43051158
(2S)-N-(3-acetylphenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7455410
(2R)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(furan-2-ylmethyl)propanamide
CID 7739571

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(furan-2-ylmethyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-(furan-2-ylmethyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide (CID 8628282) is (2S)-N-(furan-2-ylmethyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-(furan-2-ylmethyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-(furan-2-ylmethyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is CCCn1c(S[C@@H](C)C(=O)NCc2ccco2)n[nH]c1=O.
What is the InChIKey of (2S)-N-(furan-2-ylmethyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
The InChIKey is IWIISOSQRZWFBE-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-3-6-17-12(19)15-16-13(17)21-9(2)11(18)14-8-10-5-4-7-20-10/h4-5,7,9H,3,6,8H2,1-2H3,(H,14,18)(H,15,19)/t9-/m0/s1.
What are the key properties of (2S)-N-(furan-2-ylmethyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide?
(2S)-N-(furan-2-ylmethyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide has a molecular weight of 310.38 g/mol, XLogP of 1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(furan-2-ylmethyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide is sourced from PubChem (CID 8628282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).