(2S)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide

C14H18N4O2S — CID 8653555

IUPAC(2S)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)[C@H](C)Sc1nnc(-c2ccoc2C)n1C
InChIInChI=1S/C14H18N4O2S/c1-5-7-15-13(19)10(3)21-14-17-16-12(18(14)4)11-6-8-20-9(11)2/h5-6,8,10H,1,7H2,2-4H3,(H,15,19)/t10-/m0/s1
InChIKeyNPARZNZREITGEQ-JTQLQIEISA-N
MW306.39 g/mol
LogP2.17
Rot. Bonds6

About (2S)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide

(2S)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide (PubChem CID 8653555) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is (2S)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
PubChem CID8653555
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name(2S)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)[C@H](C)Sc1nnc(-c2ccoc2C)n1C
InChIInChI=1S/C14H18N4O2S/c1-5-7-15-13(19)10(3)21-14-17-16-12(18(14)4)11-6-8-20-9(11)2/h5-6,8,10H,1,7H2,2-4H3,(H,15,19)/t10-/m0/s1
InChIKeyNPARZNZREITGEQ-JTQLQIEISA-N
XLogP2.17
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 51235176
(2S)-N-benzyl-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7427460
(2R)-N-(cyclohexylmethyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40681873
methyl N-[(2R)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]carbamate
CID 8652966
(2R)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylpropanamide
CID 9373231
N-cyclopentyl-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 18777548
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 84875864
N-(2,6-dimethylphenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46621499
N-(4-methoxyphenyl)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46621323
(2S)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 8725772
(2S)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 8725706
(2R)-N-carbamoyl-3-methyl-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 7427516

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide?
The IUPAC name of (2S)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide (CID 8653555) is (2S)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide.
What is the SMILES notation for (2S)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide?
The canonical SMILES for (2S)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide is C=CCNC(=O)[C@H](C)Sc1nnc(-c2ccoc2C)n1C.
What is the InChIKey of (2S)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide?
The InChIKey is NPARZNZREITGEQ-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-5-7-15-13(19)10(3)21-14-17-16-12(18(14)4)11-6-8-20-9(11)2/h5-6,8,10H,1,7H2,2-4H3,(H,15,19)/t10-/m0/s1.
What are the key properties of (2S)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide?
(2S)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide has a molecular weight of 306.39 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide is sourced from PubChem (CID 8653555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).