(2S)-2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide

C17H23N5O3S — CID 7146312

IUPAC(2S)-2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
SMILESCCCCn1c(S[C@@H](C)C(=O)NC(N)=O)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C17H23N5O3S/c1-4-5-10-22-14(12-6-8-13(25-3)9-7-12)20-21-17(22)26-11(2)15(23)19-16(18)24/h6-9,11H,4-5,10H2,1-3H3,(H3,18,19,23,24)/t11-/m0/s1
InChIKeyXNDWELDLZQQJCI-NSHDSACASA-N
MW377.47 g/mol
LogP2.43
Rot. Bonds8

About (2S)-2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide

(2S)-2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide (PubChem CID 7146312) has the molecular formula C17H23N5O3S and a molecular weight of 377.47 g/mol. Its IUPAC name is (2S)-2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
PubChem CID7146312
Molecular FormulaC17H23N5O3S
Molecular Weight377.47 g/mol
Exact Mass377.15
IUPAC Name(2S)-2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
SMILESCCCCn1c(S[C@@H](C)C(=O)NC(N)=O)nnc1-c1ccc(OC)cc1
InChIInChI=1S/C17H23N5O3S/c1-4-5-10-22-14(12-6-8-13(25-3)9-7-12)20-21-17(22)26-11(2)15(23)19-16(18)24/h6-9,11H,4-5,10H2,1-3H3,(H3,18,19,23,24)/t11-/m0/s1
InChIKeyXNDWELDLZQQJCI-NSHDSACASA-N
XLogP2.43
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide with MolForge

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Related Compounds

2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-methylphenyl)methyl]propanamide
CID 43014538
(2R)-2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 7907279
2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-chlorophenyl)methyl]propanamide
CID 55418230
(2R)-N-carbamoyl-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2459970
N-carbamoyl-2-[[4-(4-ethoxyphenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42977053
2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenylacetamide
CID 18134923
N-[[(2R)-butan-2-yl]carbamoyl]-2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7146350
N-cyclopropyl-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 78502372
(2S)-2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 7561883
methyl (2S)-2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate
CID 7634291
(2R)-N-cyclopentyl-2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7555870
(2R)-N-carbamoyl-2-[[5-(4-methoxyphenyl)-4-[(1R,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 25344368

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide?
The IUPAC name of (2S)-2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide (CID 7146312) is (2S)-2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide.
What is the SMILES notation for (2S)-2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide?
The canonical SMILES for (2S)-2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide is CCCCn1c(S[C@@H](C)C(=O)NC(N)=O)nnc1-c1ccc(OC)cc1.
What is the InChIKey of (2S)-2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide?
The InChIKey is XNDWELDLZQQJCI-NSHDSACASA-N. The full InChI is InChI=1S/C17H23N5O3S/c1-4-5-10-22-14(12-6-8-13(25-3)9-7-12)20-21-17(22)26-11(2)15(23)19-16(18)24/h6-9,11H,4-5,10H2,1-3H3,(H3,18,19,23,24)/t11-/m0/s1.
What are the key properties of (2S)-2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide?
(2S)-2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide has a molecular weight of 377.47 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-carbamoylpropanamide is sourced from PubChem (CID 7146312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).