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

C14H16Cl2N4O2S — CID 102558923

IUPAC3-(3,5-dichlorophenyl)-3-hydroxy-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide
SMILESCn1c(CCNC(=O)CC(O)c2cc(Cl)cc(Cl)c2)n[nH]c1=S
InChIInChI=1S/C14H16Cl2N4O2S/c1-20-12(18-19-14(20)23)2-3-17-13(22)7-11(21)8-4-9(15)6-10(16)5-8/h4-6,11,21H,2-3,7H2,1H3,(H,17,22)(H,19,23)
InChIKeyUTHWXVFMJTWIMJ-UHFFFAOYSA-N
MW375.28 g/mol
LogP2.57
Rot. Bonds6

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

3-(3,5-dichlorophenyl)-3-hydroxy-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide (PubChem CID 102558923) has the molecular formula C14H16Cl2N4O2S and a molecular weight of 375.28 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)-3-hydroxy-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-(3,5-dichlorophenyl)-3-hydroxy-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide
PubChem CID102558923
Molecular FormulaC14H16Cl2N4O2S
Molecular Weight375.28 g/mol
Exact Mass374.04
IUPAC Name3-(3,5-dichlorophenyl)-3-hydroxy-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide
SMILESCn1c(CCNC(=O)CC(O)c2cc(Cl)cc(Cl)c2)n[nH]c1=S
InChIInChI=1S/C14H16Cl2N4O2S/c1-20-12(18-19-14(20)23)2-3-17-13(22)7-11(21)8-4-9(15)6-10(16)5-8/h4-6,11,21H,2-3,7H2,1H3,(H,17,22)(H,19,23)
InChIKeyUTHWXVFMJTWIMJ-UHFFFAOYSA-N
XLogP2.57
TPSA82.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.28
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(3,5-dichlorophenyl)-2-hydroxy-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]acetamide
CID 99716962
2-(2-chloro-6-fluorophenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide
CID 56801601
4-chloro-N-[4-methyl-1-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethylamino]-1-oxopentan-2-yl]benzamide
CID 56578528
3-(3,5-dichlorophenyl)-3-hydroxy-N-(3-methoxypropyl)propanamide
CID 111664681
1-(4-chlorophenyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-5-propan-2-ylpyrazole-4-carboxamide
CID 56546632
3-[(2-chlorophenyl)sulfonylamino]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide
CID 56543673
3-[(3,4-difluorophenyl)sulfonylamino]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide
CID 56578329
2-chloro-5-(dimethylsulfamoyl)-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 56536600
2-chloro-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 838612
2-[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]acetamide
CID 56547054
N-butan-2-yl-3-(3,5-dichlorophenyl)-3-hydroxypropanamide
CID 111664610
3-[(4-acetylphenyl)sulfonylamino]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide
CID 56547085

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichlorophenyl)-3-hydroxy-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide?
The IUPAC name of 3-(3,5-dichlorophenyl)-3-hydroxy-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide (CID 102558923) is 3-(3,5-dichlorophenyl)-3-hydroxy-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide.
What is the SMILES notation for 3-(3,5-dichlorophenyl)-3-hydroxy-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide?
The canonical SMILES for 3-(3,5-dichlorophenyl)-3-hydroxy-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide is Cn1c(CCNC(=O)CC(O)c2cc(Cl)cc(Cl)c2)n[nH]c1=S.
What is the InChIKey of 3-(3,5-dichlorophenyl)-3-hydroxy-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide?
The InChIKey is UTHWXVFMJTWIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N4O2S/c1-20-12(18-19-14(20)23)2-3-17-13(22)7-11(21)8-4-9(15)6-10(16)5-8/h4-6,11,21H,2-3,7H2,1H3,(H,17,22)(H,19,23).
What are the key properties of 3-(3,5-dichlorophenyl)-3-hydroxy-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide?
3-(3,5-dichlorophenyl)-3-hydroxy-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide has a molecular weight of 375.28 g/mol, XLogP of 2.57, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichlorophenyl)-3-hydroxy-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]propanamide is sourced from PubChem (CID 102558923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).