(2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)-3-methylbutanamide

C17H22N4O3S — CID 41143427

IUPAC(2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)-3-methylbutanamide
SMILESCOc1ccc(NC(=O)[C@H](Sc2n[nH]c(=O)n2C2CC2)C(C)C)cc1
InChIInChI=1S/C17H22N4O3S/c1-10(2)14(15(22)18-11-4-8-13(24-3)9-5-11)25-17-20-19-16(23)21(17)12-6-7-12/h4-5,8-10,12,14H,6-7H2,1-3H3,(H,18,22)(H,19,23)/t14-/m1/s1
InChIKeyFFDQHZNJKLYKKL-CQSZACIVSA-N
MW362.46 g/mol
LogP2.67
Rot. Bonds7

About (2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)-3-methylbutanamide

(2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)-3-methylbutanamide (PubChem CID 41143427) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is (2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)-3-methylbutanamide.

Molecular Properties

Compound Name(2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)-3-methylbutanamide
PubChem CID41143427
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name(2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)-3-methylbutanamide
SMILESCOc1ccc(NC(=O)[C@H](Sc2n[nH]c(=O)n2C2CC2)C(C)C)cc1
InChIInChI=1S/C17H22N4O3S/c1-10(2)14(15(22)18-11-4-8-13(24-3)9-5-11)25-17-20-19-16(23)21(17)12-6-7-12/h4-5,8-10,12,14H,6-7H2,1-3H3,(H,18,22)(H,19,23)/t14-/m1/s1
InChIKeyFFDQHZNJKLYKKL-CQSZACIVSA-N
XLogP2.67
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)-3-methylbutanamide with MolForge

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Related Compounds

2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-fluorophenyl)-3-methylbutanamide
CID 17412393
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylpropanamide
CID 17416630
N-[4-[(2S)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]-2-methylpropanamide
CID 40749440
2-(4-fluorophenyl)sulfanyl-N-(4-methoxyphenyl)-3-methylbutanamide
CID 42925540
(2R)-N-(3-chloro-4-cyanophenyl)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8889944
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(9-ethylcarbazol-3-yl)propanamide
CID 18273679
(2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(9-ethylcarbazol-3-yl)propanamide
CID 40749089
N-(4-methoxyphenyl)-3-methyl-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 55458300
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)-3-methylbutanamide
CID 42925541
(2S)-2-(1-benzyltetrazol-5-yl)sulfanyl-N-(4-methoxyphenyl)-3-methylbutanamide
CID 33128020
(2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dichlorophenyl)propanamide
CID 9347127
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-iodophenyl)acetamide
CID 18202035

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)-3-methylbutanamide?
The IUPAC name of (2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)-3-methylbutanamide (CID 41143427) is (2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)-3-methylbutanamide.
What is the SMILES notation for (2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)-3-methylbutanamide?
The canonical SMILES for (2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)-3-methylbutanamide is COc1ccc(NC(=O)[C@H](Sc2n[nH]c(=O)n2C2CC2)C(C)C)cc1.
What is the InChIKey of (2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)-3-methylbutanamide?
The InChIKey is FFDQHZNJKLYKKL-CQSZACIVSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-10(2)14(15(22)18-11-4-8-13(24-3)9-5-11)25-17-20-19-16(23)21(17)12-6-7-12/h4-5,8-10,12,14H,6-7H2,1-3H3,(H,18,22)(H,19,23)/t14-/m1/s1.
What are the key properties of (2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)-3-methylbutanamide?
(2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)-3-methylbutanamide has a molecular weight of 362.46 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methoxyphenyl)-3-methylbutanamide is sourced from PubChem (CID 41143427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).