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

C25H20N6OS — CID 55493690

IUPACN-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1,3-diphenylpyrazole-4-carboxamide
SMILESCn1cnnc1Sc1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)cc1
InChIInChI=1S/C25H20N6OS/c1-30-17-26-28-25(30)33-21-14-12-19(13-15-21)27-24(32)22-16-31(20-10-6-3-7-11-20)29-23(22)18-8-4-2-5-9-18/h2-17H,1H3,(H,27,32)
InChIKeyNKDBBHJMKJUZAS-UHFFFAOYSA-N
MW452.54 g/mol
LogP5.07
Rot. Bonds6

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

N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1,3-diphenylpyrazole-4-carboxamide (PubChem CID 55493690) has the molecular formula C25H20N6OS and a molecular weight of 452.54 g/mol. Its IUPAC name is N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1,3-diphenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1,3-diphenylpyrazole-4-carboxamide
PubChem CID55493690
Molecular FormulaC25H20N6OS
Molecular Weight452.54 g/mol
Exact Mass452.14
IUPAC NameN-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1,3-diphenylpyrazole-4-carboxamide
SMILESCn1cnnc1Sc1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)cc1
InChIInChI=1S/C25H20N6OS/c1-30-17-26-28-25(30)33-21-14-12-19(13-15-21)27-24(32)22-16-31(20-10-6-3-7-11-20)29-23(22)18-8-4-2-5-9-18/h2-17H,1H3,(H,27,32)
InChIKeyNKDBBHJMKJUZAS-UHFFFAOYSA-N
XLogP5.07
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.54
LogP ≤ 55.07
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]-1,3-diphenylpyrazole-4-carboxamide?
The IUPAC name of N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1,3-diphenylpyrazole-4-carboxamide (CID 55493690) is N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1,3-diphenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1,3-diphenylpyrazole-4-carboxamide?
The canonical SMILES for N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1,3-diphenylpyrazole-4-carboxamide is Cn1cnnc1Sc1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)cc1.
What is the InChIKey of N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1,3-diphenylpyrazole-4-carboxamide?
The InChIKey is NKDBBHJMKJUZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6OS/c1-30-17-26-28-25(30)33-21-14-12-19(13-15-21)27-24(32)22-16-31(20-10-6-3-7-11-20)29-23(22)18-8-4-2-5-9-18/h2-17H,1H3,(H,27,32).
What are the key properties of N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1,3-diphenylpyrazole-4-carboxamide?
N-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-1,3-diphenylpyrazole-4-carboxamide has a molecular weight of 452.54 g/mol, XLogP of 5.07, 6 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]-1,3-diphenylpyrazole-4-carboxamide is sourced from PubChem (CID 55493690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).