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

C16H22N4O2S — CID 99813452

IUPAC(2S,3S)-2-hydroxy-2-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-phenylbutanamide
SMILESC[C@@H](c1ccccc1)[C@](C)(O)C(=O)NCCc1n[nH]c(=S)n1C
InChIInChI=1S/C16H22N4O2S/c1-11(12-7-5-4-6-8-12)16(2,22)14(21)17-10-9-13-18-19-15(23)20(13)3/h4-8,11,22H,9-10H2,1-3H3,(H,17,21)(H,19,23)/t11-,16-/m0/s1
InChIKeyMVSKUOQEYPTZGA-ZBEGNZNMSA-N
MW334.45 g/mol
LogP1.69
Rot. Bonds6

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

(2S,3S)-2-hydroxy-2-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-phenylbutanamide (PubChem CID 99813452) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is (2S,3S)-2-hydroxy-2-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-phenylbutanamide.

Molecular Properties

Compound Name(2S,3S)-2-hydroxy-2-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-phenylbutanamide
PubChem CID99813452
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Name(2S,3S)-2-hydroxy-2-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-phenylbutanamide
SMILESC[C@@H](c1ccccc1)[C@](C)(O)C(=O)NCCc1n[nH]c(=S)n1C
InChIInChI=1S/C16H22N4O2S/c1-11(12-7-5-4-6-8-12)16(2,22)14(21)17-10-9-13-18-19-15(23)20(13)3/h4-8,11,22H,9-10H2,1-3H3,(H,17,21)(H,19,23)/t11-,16-/m0/s1
InChIKeyMVSKUOQEYPTZGA-ZBEGNZNMSA-N
XLogP1.69
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 ≤ 51.69
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)-2-hydroxy-2-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-phenylbutanamide?
The IUPAC name of (2S,3S)-2-hydroxy-2-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-phenylbutanamide (CID 99813452) is (2S,3S)-2-hydroxy-2-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-phenylbutanamide.
What is the SMILES notation for (2S,3S)-2-hydroxy-2-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-phenylbutanamide?
The canonical SMILES for (2S,3S)-2-hydroxy-2-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-phenylbutanamide is C[C@@H](c1ccccc1)[C@](C)(O)C(=O)NCCc1n[nH]c(=S)n1C.
What is the InChIKey of (2S,3S)-2-hydroxy-2-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-phenylbutanamide?
The InChIKey is MVSKUOQEYPTZGA-ZBEGNZNMSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-11(12-7-5-4-6-8-12)16(2,22)14(21)17-10-9-13-18-19-15(23)20(13)3/h4-8,11,22H,9-10H2,1-3H3,(H,17,21)(H,19,23)/t11-,16-/m0/s1.
What are the key properties of (2S,3S)-2-hydroxy-2-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-phenylbutanamide?
(2S,3S)-2-hydroxy-2-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-phenylbutanamide has a molecular weight of 334.45 g/mol, XLogP of 1.69, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-hydroxy-2-methyl-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-phenylbutanamide is sourced from PubChem (CID 99813452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).