2-[5-(4-chloro-3-methylphenyl)triazol-1-yl]ethanethioamide

C11H11ClN4S — CID 94963158

IUPAC2-[5-(4-chloro-3-methylphenyl)triazol-1-yl]ethanethioamide
SMILESCc1cc(-c2cnnn2CC(N)=S)ccc1Cl
InChIInChI=1S/C11H11ClN4S/c1-7-4-8(2-3-9(7)12)10-5-14-15-16(10)6-11(13)17/h2-5H,6H2,1H3,(H2,13,17)
InChIKeyZKDSOXBGBWDIDA-UHFFFAOYSA-N
MW266.76 g/mol
LogP2.19
Rot. Bonds3

About 2-[5-(4-chloro-3-methylphenyl)triazol-1-yl]ethanethioamide

2-[5-(4-chloro-3-methylphenyl)triazol-1-yl]ethanethioamide (PubChem CID 94963158) has the molecular formula C11H11ClN4S and a molecular weight of 266.76 g/mol. Its IUPAC name is 2-[5-(4-chloro-3-methylphenyl)triazol-1-yl]ethanethioamide.

Molecular Properties

Compound Name2-[5-(4-chloro-3-methylphenyl)triazol-1-yl]ethanethioamide
PubChem CID94963158
Molecular FormulaC11H11ClN4S
Molecular Weight266.76 g/mol
Exact Mass266.04
IUPAC Name2-[5-(4-chloro-3-methylphenyl)triazol-1-yl]ethanethioamide
SMILESCc1cc(-c2cnnn2CC(N)=S)ccc1Cl
InChIInChI=1S/C11H11ClN4S/c1-7-4-8(2-3-9(7)12)10-5-14-15-16(10)6-11(13)17/h2-5H,6H2,1H3,(H2,13,17)
InChIKeyZKDSOXBGBWDIDA-UHFFFAOYSA-N
XLogP2.19
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.76
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[[5-(4-chloro-3-methylphenyl)triazol-1-yl]methyl]phenyl]methanamine
CID 94963163
2-[5-(4-fluoro-3-methylphenyl)triazol-1-yl]acetic acid
CID 82222559
4-[5-(3,4-dichlorophenyl)triazol-1-yl]aniline
CID 82222250
(4-chloro-3-methylphenyl)thiourea
CID 88635123
N-(4-chloro-3-methylphenyl)-4-[5-(4-fluorophenyl)triazol-1-yl]benzamide
CID 16652321
3-(4-chloro-3-methylphenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 113397407
ethyl 5-(4-chloro-3-methylphenyl)-4-methyl-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate
CID 67565629
4-(3-propyltriazol-4-yl)aniline
CID 82205210
2-[4-(4-chloro-3-methylphenyl)-2-oxo-1,3-thiazol-3-yl]acetic acid
CID 92936551
5-(4-chloro-3-methylphenyl)-2-[(2,2-difluorocyclopropyl)methyl]tetrazole
CID 174351178
2-chloro-4-(4-chloro-3-methylphenyl)phenol
CID 53221359
(1S)-2-amino-1-(4-chloro-3-methylphenyl)ethanol
CID 95944344

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chloro-3-methylphenyl)triazol-1-yl]ethanethioamide?
The IUPAC name of 2-[5-(4-chloro-3-methylphenyl)triazol-1-yl]ethanethioamide (CID 94963158) is 2-[5-(4-chloro-3-methylphenyl)triazol-1-yl]ethanethioamide.
What is the SMILES notation for 2-[5-(4-chloro-3-methylphenyl)triazol-1-yl]ethanethioamide?
The canonical SMILES for 2-[5-(4-chloro-3-methylphenyl)triazol-1-yl]ethanethioamide is Cc1cc(-c2cnnn2CC(N)=S)ccc1Cl.
What is the InChIKey of 2-[5-(4-chloro-3-methylphenyl)triazol-1-yl]ethanethioamide?
The InChIKey is ZKDSOXBGBWDIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4S/c1-7-4-8(2-3-9(7)12)10-5-14-15-16(10)6-11(13)17/h2-5H,6H2,1H3,(H2,13,17).
What are the key properties of 2-[5-(4-chloro-3-methylphenyl)triazol-1-yl]ethanethioamide?
2-[5-(4-chloro-3-methylphenyl)triazol-1-yl]ethanethioamide has a molecular weight of 266.76 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chloro-3-methylphenyl)triazol-1-yl]ethanethioamide is sourced from PubChem (CID 94963158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).