3-(4-methoxyphenyl)-N,N-dimethyl-5-methylsulfanyl-1,2,4-triazole-1-carboxamide

C13H16N4O2S — CID 11150497

IUPAC3-(4-methoxyphenyl)-N,N-dimethyl-5-methylsulfanyl-1,2,4-triazole-1-carboxamide
SMILESCOc1ccc(-c2nc(SC)n(C(=O)N(C)C)n2)cc1
InChIInChI=1S/C13H16N4O2S/c1-16(2)13(18)17-12(20-4)14-11(15-17)9-5-7-10(19-3)8-6-9/h5-8H,1-4H3
InChIKeyRMOMJDZNOXKMFY-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.21
Rot. Bonds3

About 3-(4-methoxyphenyl)-N,N-dimethyl-5-methylsulfanyl-1,2,4-triazole-1-carboxamide

3-(4-methoxyphenyl)-N,N-dimethyl-5-methylsulfanyl-1,2,4-triazole-1-carboxamide (PubChem CID 11150497) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-N,N-dimethyl-5-methylsulfanyl-1,2,4-triazole-1-carboxamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-N,N-dimethyl-5-methylsulfanyl-1,2,4-triazole-1-carboxamide
PubChem CID11150497
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name3-(4-methoxyphenyl)-N,N-dimethyl-5-methylsulfanyl-1,2,4-triazole-1-carboxamide
SMILESCOc1ccc(-c2nc(SC)n(C(=O)N(C)C)n2)cc1
InChIInChI=1S/C13H16N4O2S/c1-16(2)13(18)17-12(20-4)14-11(15-17)9-5-7-10(19-3)8-6-9/h5-8H,1-4H3
InChIKeyRMOMJDZNOXKMFY-UHFFFAOYSA-N
XLogP2.21
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-N,N-dimethyl-5-methylsulfanyl-1,2,4-triazole-1-carboxamide?
The IUPAC name of 3-(4-methoxyphenyl)-N,N-dimethyl-5-methylsulfanyl-1,2,4-triazole-1-carboxamide (CID 11150497) is 3-(4-methoxyphenyl)-N,N-dimethyl-5-methylsulfanyl-1,2,4-triazole-1-carboxamide.
What is the SMILES notation for 3-(4-methoxyphenyl)-N,N-dimethyl-5-methylsulfanyl-1,2,4-triazole-1-carboxamide?
The canonical SMILES for 3-(4-methoxyphenyl)-N,N-dimethyl-5-methylsulfanyl-1,2,4-triazole-1-carboxamide is COc1ccc(-c2nc(SC)n(C(=O)N(C)C)n2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-N,N-dimethyl-5-methylsulfanyl-1,2,4-triazole-1-carboxamide?
The InChIKey is RMOMJDZNOXKMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2S/c1-16(2)13(18)17-12(20-4)14-11(15-17)9-5-7-10(19-3)8-6-9/h5-8H,1-4H3.
What are the key properties of 3-(4-methoxyphenyl)-N,N-dimethyl-5-methylsulfanyl-1,2,4-triazole-1-carboxamide?
3-(4-methoxyphenyl)-N,N-dimethyl-5-methylsulfanyl-1,2,4-triazole-1-carboxamide has a molecular weight of 292.36 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-N,N-dimethyl-5-methylsulfanyl-1,2,4-triazole-1-carboxamide is sourced from PubChem (CID 11150497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).