[4-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl] N,N-dimethylcarbamate

C12H13ClN4O2S — CID 2743309

IUPAC[4-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl] N,N-dimethylcarbamate
SMILESCSc1nnc(OC(=O)N(C)C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN4O2S/c1-16(2)12(18)19-10-14-15-11(20-3)17(10)9-6-4-8(13)5-7-9/h4-7H,1-3H3
InChIKeyBNGTWNSABUMCHM-UHFFFAOYSA-N
MW312.78 g/mol
LogP2.70
Rot. Bonds3

About [4-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl] N,N-dimethylcarbamate

[4-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl] N,N-dimethylcarbamate (PubChem CID 2743309) has the molecular formula C12H13ClN4O2S and a molecular weight of 312.78 g/mol. Its IUPAC name is [4-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[4-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl] N,N-dimethylcarbamate
PubChem CID2743309
Molecular FormulaC12H13ClN4O2S
Molecular Weight312.78 g/mol
Exact Mass312.04
IUPAC Name[4-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl] N,N-dimethylcarbamate
SMILESCSc1nnc(OC(=O)N(C)C)n1-c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN4O2S/c1-16(2)12(18)19-10-14-15-11(20-3)17(10)9-6-4-8(13)5-7-9/h4-7H,1-3H3
InChIKeyBNGTWNSABUMCHM-UHFFFAOYSA-N
XLogP2.70
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl] N,N-dimethylcarbamate?
The IUPAC name of [4-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl] N,N-dimethylcarbamate (CID 2743309) is [4-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [4-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl] N,N-dimethylcarbamate?
The canonical SMILES for [4-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl] N,N-dimethylcarbamate is CSc1nnc(OC(=O)N(C)C)n1-c1ccc(Cl)cc1.
What is the InChIKey of [4-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl] N,N-dimethylcarbamate?
The InChIKey is BNGTWNSABUMCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2S/c1-16(2)12(18)19-10-14-15-11(20-3)17(10)9-6-4-8(13)5-7-9/h4-7H,1-3H3.
What are the key properties of [4-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl] N,N-dimethylcarbamate?
[4-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl] N,N-dimethylcarbamate has a molecular weight of 312.78 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 2743309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).