(2S,3S)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxy-2-methyl-3-phenylbutanamide

C16H22N4O2S — CID 99813420

IUPAC(2S,3S)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxy-2-methyl-3-phenylbutanamide
SMILESCCn1c(CNC(=O)[C@@](C)(O)[C@@H](C)c2ccccc2)n[nH]c1=S
InChIInChI=1S/C16H22N4O2S/c1-4-20-13(18-19-15(20)23)10-17-14(21)16(3,22)11(2)12-8-6-5-7-9-12/h5-9,11,22H,4,10H2,1-3H3,(H,17,21)(H,19,23)/t11-,16-/m0/s1
InChIKeyMUKPPXTVWNCQIK-ZBEGNZNMSA-N
MW334.45 g/mol
LogP2.13
Rot. Bonds6

About (2S,3S)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxy-2-methyl-3-phenylbutanamide

(2S,3S)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxy-2-methyl-3-phenylbutanamide (PubChem CID 99813420) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is (2S,3S)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxy-2-methyl-3-phenylbutanamide.

Molecular Properties

Compound Name(2S,3S)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxy-2-methyl-3-phenylbutanamide
PubChem CID99813420
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Name(2S,3S)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxy-2-methyl-3-phenylbutanamide
SMILESCCn1c(CNC(=O)[C@@](C)(O)[C@@H](C)c2ccccc2)n[nH]c1=S
InChIInChI=1S/C16H22N4O2S/c1-4-20-13(18-19-15(20)23)10-17-14(21)16(3,22)11(2)12-8-6-5-7-9-12/h5-9,11,22H,4,10H2,1-3H3,(H,17,21)(H,19,23)/t11-,16-/m0/s1
InChIKeyMUKPPXTVWNCQIK-ZBEGNZNMSA-N
XLogP2.13
TPSA82.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxy-2-methyl-3-phenylbutanamide?
The IUPAC name of (2S,3S)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxy-2-methyl-3-phenylbutanamide (CID 99813420) is (2S,3S)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxy-2-methyl-3-phenylbutanamide.
What is the SMILES notation for (2S,3S)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxy-2-methyl-3-phenylbutanamide?
The canonical SMILES for (2S,3S)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxy-2-methyl-3-phenylbutanamide is CCn1c(CNC(=O)[C@@](C)(O)[C@@H](C)c2ccccc2)n[nH]c1=S.
What is the InChIKey of (2S,3S)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxy-2-methyl-3-phenylbutanamide?
The InChIKey is MUKPPXTVWNCQIK-ZBEGNZNMSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-4-20-13(18-19-15(20)23)10-17-14(21)16(3,22)11(2)12-8-6-5-7-9-12/h5-9,11,22H,4,10H2,1-3H3,(H,17,21)(H,19,23)/t11-,16-/m0/s1.
What are the key properties of (2S,3S)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxy-2-methyl-3-phenylbutanamide?
(2S,3S)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxy-2-methyl-3-phenylbutanamide has a molecular weight of 334.45 g/mol, XLogP of 2.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxy-2-methyl-3-phenylbutanamide is sourced from PubChem (CID 99813420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).