2-chloro-4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzenecarbothioamide

C12H13ClN4OS — CID 102724258

IUPAC2-chloro-4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzenecarbothioamide
SMILESCCn1ncnc1COc1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C12H13ClN4OS/c1-2-17-11(15-7-16-17)6-18-8-3-4-9(12(14)19)10(13)5-8/h3-5,7H,2,6H2,1H3,(H2,14,19)
InChIKeyDZCWMLRRQMBCFX-UHFFFAOYSA-N
MW296.78 g/mol
LogP2.16
Rot. Bonds5

About 2-chloro-4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzenecarbothioamide

2-chloro-4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzenecarbothioamide (PubChem CID 102724258) has the molecular formula C12H13ClN4OS and a molecular weight of 296.78 g/mol. Its IUPAC name is 2-chloro-4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzenecarbothioamide
PubChem CID102724258
Molecular FormulaC12H13ClN4OS
Molecular Weight296.78 g/mol
Exact Mass296.05
IUPAC Name2-chloro-4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzenecarbothioamide
SMILESCCn1ncnc1COc1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C12H13ClN4OS/c1-2-17-11(15-7-16-17)6-18-8-3-4-9(12(14)19)10(13)5-8/h3-5,7H,2,6H2,1H3,(H2,14,19)
InChIKeyDZCWMLRRQMBCFX-UHFFFAOYSA-N
XLogP2.16
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]benzenecarbothioamide
CID 102724145
2-chloro-4-[(1-methylpyrazol-4-yl)methoxy]benzenecarbothioamide
CID 102724273
4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]aniline
CID 63771178
2-chloro-4-[2-[di(propan-2-yl)amino]ethoxy]benzenecarbothioamide
CID 115505541
(1S)-1-[4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]-2-fluorophenyl]ethanol
CID 107720517
2-chloro-4-(3-ethoxyphenoxy)benzenecarbothioamide
CID 62948319
2-chloro-4-[2-(dimethylamino)ethoxy]benzenecarbothioamide
CID 62947313
2-chloro-4-(2-methoxypropoxy)benzenecarbothioamide
CID 102724196
2-chloro-4-(2-ethylhexoxy)benzenecarbothioamide
CID 63518079
2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]benzenecarbothioamide
CID 102724350
(2-ethyl-1,2,4-triazol-3-yl)methyl 2-amino-3-chlorobenzoate
CID 115547805
3-chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzoic acid
CID 112611929

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzenecarbothioamide?
The IUPAC name of 2-chloro-4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzenecarbothioamide (CID 102724258) is 2-chloro-4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzenecarbothioamide is CCn1ncnc1COc1ccc(C(N)=S)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzenecarbothioamide?
The InChIKey is DZCWMLRRQMBCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4OS/c1-2-17-11(15-7-16-17)6-18-8-3-4-9(12(14)19)10(13)5-8/h3-5,7H,2,6H2,1H3,(H2,14,19).
What are the key properties of 2-chloro-4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzenecarbothioamide?
2-chloro-4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzenecarbothioamide has a molecular weight of 296.78 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]benzenecarbothioamide is sourced from PubChem (CID 102724258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).