N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1-phenylpyrazole-3-carboxamide

C19H16N6OS — CID 47068407

IUPACN-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1-phenylpyrazole-3-carboxamide
SMILESCn1cnnc1Sc1ccc(NC(=O)c2ccn(-c3ccccc3)n2)cc1
InChIInChI=1S/C19H16N6OS/c1-24-13-20-22-19(24)27-16-9-7-14(8-10-16)21-18(26)17-11-12-25(23-17)15-5-3-2-4-6-15/h2-13H,1H3,(H,21,26)
InChIKeyYYGLUIHOBCRFRT-UHFFFAOYSA-N
MW376.45 g/mol
LogP3.40
Rot. Bonds5

About N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1-phenylpyrazole-3-carboxamide

N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1-phenylpyrazole-3-carboxamide (PubChem CID 47068407) has the molecular formula C19H16N6OS and a molecular weight of 376.45 g/mol. Its IUPAC name is N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1-phenylpyrazole-3-carboxamide
PubChem CID47068407
Molecular FormulaC19H16N6OS
Molecular Weight376.45 g/mol
Exact Mass376.11
IUPAC NameN-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1-phenylpyrazole-3-carboxamide
SMILESCn1cnnc1Sc1ccc(NC(=O)c2ccn(-c3ccccc3)n2)cc1
InChIInChI=1S/C19H16N6OS/c1-24-13-20-22-19(24)27-16-9-7-14(8-10-16)21-18(26)17-11-12-25(23-17)15-5-3-2-4-6-15/h2-13H,1H3,(H,21,26)
InChIKeyYYGLUIHOBCRFRT-UHFFFAOYSA-N
XLogP3.40
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1-phenylpyrazole-3-carboxamide?
The IUPAC name of N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1-phenylpyrazole-3-carboxamide (CID 47068407) is N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1-phenylpyrazole-3-carboxamide.
What is the SMILES notation for N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1-phenylpyrazole-3-carboxamide?
The canonical SMILES for N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1-phenylpyrazole-3-carboxamide is Cn1cnnc1Sc1ccc(NC(=O)c2ccn(-c3ccccc3)n2)cc1.
What is the InChIKey of N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1-phenylpyrazole-3-carboxamide?
The InChIKey is YYGLUIHOBCRFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6OS/c1-24-13-20-22-19(24)27-16-9-7-14(8-10-16)21-18(26)17-11-12-25(23-17)15-5-3-2-4-6-15/h2-13H,1H3,(H,21,26).
What are the key properties of N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1-phenylpyrazole-3-carboxamide?
N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1-phenylpyrazole-3-carboxamide has a molecular weight of 376.45 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 47068407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).