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

C14H17ClN4OS — CID 102724145

IUPAC2-chloro-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]benzenecarbothioamide
SMILESCC(C)Cn1ncnc1COc1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C14H17ClN4OS/c1-9(2)6-19-13(17-8-18-19)7-20-10-3-4-11(14(16)21)12(15)5-10/h3-5,8-9H,6-7H2,1-2H3,(H2,16,21)
InChIKeyFLIIOKYWONSMGG-UHFFFAOYSA-N
MW324.84 g/mol
LogP2.80
Rot. Bonds6

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

2-chloro-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]benzenecarbothioamide (PubChem CID 102724145) has the molecular formula C14H17ClN4OS and a molecular weight of 324.84 g/mol. Its IUPAC name is 2-chloro-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]benzenecarbothioamide
PubChem CID102724145
Molecular FormulaC14H17ClN4OS
Molecular Weight324.84 g/mol
Exact Mass324.08
IUPAC Name2-chloro-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]benzenecarbothioamide
SMILESCC(C)Cn1ncnc1COc1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C14H17ClN4OS/c1-9(2)6-19-13(17-8-18-19)7-20-10-3-4-11(14(16)21)12(15)5-10/h3-5,8-9H,6-7H2,1-2H3,(H2,16,21)
InChIKeyFLIIOKYWONSMGG-UHFFFAOYSA-N
XLogP2.80
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.84
LogP ≤ 52.80
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-ethyl-1,2,4-triazol-3-yl)methoxy]benzenecarbothioamide
CID 102724258
2-chloro-4-[2-[di(propan-2-yl)amino]ethoxy]benzenecarbothioamide
CID 115505541
2-chloro-4-[(1-methylpyrazol-4-yl)methoxy]benzenecarbothioamide
CID 102724273
2-chloro-4-(2-methoxypropoxy)benzenecarbothioamide
CID 102724196
5-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]pyridine-2-carboxylic acid
CID 79794957
2-(bromomethyl)-5-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]pyridine
CID 79799849
[2-chloro-6-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]phenyl]methanamine
CID 114318320
2-chloro-6-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]benzenecarboximidamide
CID 114323523
N-[[5-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]-2-pyridinyl]methyl]ethanamine
CID 79782045
1-methyl-3-[4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]phenyl]-1,2,4-triazole
CID 126810867
5-[[2-chloro-6-(chloromethyl)phenoxy]methyl]-1-(2-methylpropyl)-1,2,4-triazole
CID 115956585
1-(4-chlorophenoxy)-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-2-amine
CID 105160739

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]benzenecarbothioamide?
The IUPAC name of 2-chloro-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]benzenecarbothioamide (CID 102724145) is 2-chloro-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]benzenecarbothioamide is CC(C)Cn1ncnc1COc1ccc(C(N)=S)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]benzenecarbothioamide?
The InChIKey is FLIIOKYWONSMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4OS/c1-9(2)6-19-13(17-8-18-19)7-20-10-3-4-11(14(16)21)12(15)5-10/h3-5,8-9H,6-7H2,1-2H3,(H2,16,21).
What are the key properties of 2-chloro-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]benzenecarbothioamide?
2-chloro-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]benzenecarbothioamide has a molecular weight of 324.84 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methoxy]benzenecarbothioamide is sourced from PubChem (CID 102724145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).