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

C13H16N4OS — CID 11425872

IUPACN,N-dimethyl-3-(4-methylphenyl)-5-methylsulfanyl-1,2,4-triazole-1-carboxamide
SMILESCSc1nc(-c2ccc(C)cc2)nn1C(=O)N(C)C
InChIInChI=1S/C13H16N4OS/c1-9-5-7-10(8-6-9)11-14-12(19-4)17(15-11)13(18)16(2)3/h5-8H,1-4H3
InChIKeyBTBHHMNHCCVBKZ-UHFFFAOYSA-N
MW276.37 g/mol
LogP2.51
Rot. Bonds2

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

N,N-dimethyl-3-(4-methylphenyl)-5-methylsulfanyl-1,2,4-triazole-1-carboxamide (PubChem CID 11425872) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is N,N-dimethyl-3-(4-methylphenyl)-5-methylsulfanyl-1,2,4-triazole-1-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-3-(4-methylphenyl)-5-methylsulfanyl-1,2,4-triazole-1-carboxamide
PubChem CID11425872
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC NameN,N-dimethyl-3-(4-methylphenyl)-5-methylsulfanyl-1,2,4-triazole-1-carboxamide
SMILESCSc1nc(-c2ccc(C)cc2)nn1C(=O)N(C)C
InChIInChI=1S/C13H16N4OS/c1-9-5-7-10(8-6-9)11-14-12(19-4)17(15-11)13(18)16(2)3/h5-8H,1-4H3
InChIKeyBTBHHMNHCCVBKZ-UHFFFAOYSA-N
XLogP2.51
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-(4-methylphenyl)-5-methylsulfanyl-1,2,4-triazole-1-carboxamide?
The IUPAC name of N,N-dimethyl-3-(4-methylphenyl)-5-methylsulfanyl-1,2,4-triazole-1-carboxamide (CID 11425872) is N,N-dimethyl-3-(4-methylphenyl)-5-methylsulfanyl-1,2,4-triazole-1-carboxamide.
What is the SMILES notation for N,N-dimethyl-3-(4-methylphenyl)-5-methylsulfanyl-1,2,4-triazole-1-carboxamide?
The canonical SMILES for N,N-dimethyl-3-(4-methylphenyl)-5-methylsulfanyl-1,2,4-triazole-1-carboxamide is CSc1nc(-c2ccc(C)cc2)nn1C(=O)N(C)C.
What is the InChIKey of N,N-dimethyl-3-(4-methylphenyl)-5-methylsulfanyl-1,2,4-triazole-1-carboxamide?
The InChIKey is BTBHHMNHCCVBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-9-5-7-10(8-6-9)11-14-12(19-4)17(15-11)13(18)16(2)3/h5-8H,1-4H3.
What are the key properties of N,N-dimethyl-3-(4-methylphenyl)-5-methylsulfanyl-1,2,4-triazole-1-carboxamide?
N,N-dimethyl-3-(4-methylphenyl)-5-methylsulfanyl-1,2,4-triazole-1-carboxamide has a molecular weight of 276.37 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-(4-methylphenyl)-5-methylsulfanyl-1,2,4-triazole-1-carboxamide is sourced from PubChem (CID 11425872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).