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

C12H12Cl2N4O2S — CID 99716962

IUPAC(2S)-2-(3,5-dichlorophenyl)-2-hydroxy-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide
SMILESCn1c(CNC(=O)[C@@H](O)c2cc(Cl)cc(Cl)c2)n[nH]c1=S
InChIInChI=1S/C12H12Cl2N4O2S/c1-18-9(16-17-12(18)21)5-15-11(20)10(19)6-2-7(13)4-8(14)3-6/h2-4,10,19H,5H2,1H3,(H,15,20)(H,17,21)/t10-/m0/s1
InChIKeyKJLSMSDJPUZGOV-JTQLQIEISA-N
MW347.23 g/mol
LogP2.13
Rot. Bonds4

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

(2S)-2-(3,5-dichlorophenyl)-2-hydroxy-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide (PubChem CID 99716962) has the molecular formula C12H12Cl2N4O2S and a molecular weight of 347.23 g/mol. Its IUPAC name is (2S)-2-(3,5-dichlorophenyl)-2-hydroxy-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide.

Molecular Properties

Compound Name(2S)-2-(3,5-dichlorophenyl)-2-hydroxy-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide
PubChem CID99716962
Molecular FormulaC12H12Cl2N4O2S
Molecular Weight347.23 g/mol
Exact Mass346.01
IUPAC Name(2S)-2-(3,5-dichlorophenyl)-2-hydroxy-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide
SMILESCn1c(CNC(=O)[C@@H](O)c2cc(Cl)cc(Cl)c2)n[nH]c1=S
InChIInChI=1S/C12H12Cl2N4O2S/c1-18-9(16-17-12(18)21)5-15-11(20)10(19)6-2-7(13)4-8(14)3-6/h2-4,10,19H,5H2,1H3,(H,15,20)(H,17,21)/t10-/m0/s1
InChIKeyKJLSMSDJPUZGOV-JTQLQIEISA-N
XLogP2.13
TPSA82.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
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)-2-(3,5-dichlorophenyl)-2-hydroxy-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide?
The IUPAC name of (2S)-2-(3,5-dichlorophenyl)-2-hydroxy-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide (CID 99716962) is (2S)-2-(3,5-dichlorophenyl)-2-hydroxy-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide.
What is the SMILES notation for (2S)-2-(3,5-dichlorophenyl)-2-hydroxy-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide?
The canonical SMILES for (2S)-2-(3,5-dichlorophenyl)-2-hydroxy-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide is Cn1c(CNC(=O)[C@@H](O)c2cc(Cl)cc(Cl)c2)n[nH]c1=S.
What is the InChIKey of (2S)-2-(3,5-dichlorophenyl)-2-hydroxy-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide?
The InChIKey is KJLSMSDJPUZGOV-JTQLQIEISA-N. The full InChI is InChI=1S/C12H12Cl2N4O2S/c1-18-9(16-17-12(18)21)5-15-11(20)10(19)6-2-7(13)4-8(14)3-6/h2-4,10,19H,5H2,1H3,(H,15,20)(H,17,21)/t10-/m0/s1.
What are the key properties of (2S)-2-(3,5-dichlorophenyl)-2-hydroxy-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide?
(2S)-2-(3,5-dichlorophenyl)-2-hydroxy-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide has a molecular weight of 347.23 g/mol, XLogP of 2.13, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,5-dichlorophenyl)-2-hydroxy-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide is sourced from PubChem (CID 99716962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).