N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,3-diphenyl-3,4-dihydropyrazole-5-carboxamide

C21H22N6OS — CID 56543801

IUPACN-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,3-diphenyl-3,4-dihydropyrazole-5-carboxamide
SMILESCn1c(CCNC(=O)C2=NN(c3ccccc3)C(c3ccccc3)C2)n[nH]c1=S
InChIInChI=1S/C21H22N6OS/c1-26-19(23-24-21(26)29)12-13-22-20(28)17-14-18(15-8-4-2-5-9-15)27(25-17)16-10-6-3-7-11-16/h2-11,18H,12-14H2,1H3,(H,22,28)(H,24,29)
InChIKeyYOYBHUYLVHRLSZ-UHFFFAOYSA-N
MW406.52 g/mol
LogP3.14
Rot. Bonds6

About N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,3-diphenyl-3,4-dihydropyrazole-5-carboxamide

N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,3-diphenyl-3,4-dihydropyrazole-5-carboxamide (PubChem CID 56543801) has the molecular formula C21H22N6OS and a molecular weight of 406.52 g/mol. Its IUPAC name is N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,3-diphenyl-3,4-dihydropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,3-diphenyl-3,4-dihydropyrazole-5-carboxamide
PubChem CID56543801
Molecular FormulaC21H22N6OS
Molecular Weight406.52 g/mol
Exact Mass406.16
IUPAC NameN-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,3-diphenyl-3,4-dihydropyrazole-5-carboxamide
SMILESCn1c(CCNC(=O)C2=NN(c3ccccc3)C(c3ccccc3)C2)n[nH]c1=S
InChIInChI=1S/C21H22N6OS/c1-26-19(23-24-21(26)29)12-13-22-20(28)17-14-18(15-8-4-2-5-9-15)27(25-17)16-10-6-3-7-11-16/h2-11,18H,12-14H2,1H3,(H,22,28)(H,24,29)
InChIKeyYOYBHUYLVHRLSZ-UHFFFAOYSA-N
XLogP3.14
TPSA78.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,3-diphenyl-3,4-dihydropyrazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,3-diphenyl-3,4-dihydropyrazole-5-carboxamide?
The IUPAC name of N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,3-diphenyl-3,4-dihydropyrazole-5-carboxamide (CID 56543801) is N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,3-diphenyl-3,4-dihydropyrazole-5-carboxamide.
What is the SMILES notation for N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,3-diphenyl-3,4-dihydropyrazole-5-carboxamide?
The canonical SMILES for N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,3-diphenyl-3,4-dihydropyrazole-5-carboxamide is Cn1c(CCNC(=O)C2=NN(c3ccccc3)C(c3ccccc3)C2)n[nH]c1=S.
What is the InChIKey of N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,3-diphenyl-3,4-dihydropyrazole-5-carboxamide?
The InChIKey is YOYBHUYLVHRLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6OS/c1-26-19(23-24-21(26)29)12-13-22-20(28)17-14-18(15-8-4-2-5-9-15)27(25-17)16-10-6-3-7-11-16/h2-11,18H,12-14H2,1H3,(H,22,28)(H,24,29).
What are the key properties of N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,3-diphenyl-3,4-dihydropyrazole-5-carboxamide?
N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,3-diphenyl-3,4-dihydropyrazole-5-carboxamide has a molecular weight of 406.52 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-2,3-diphenyl-3,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 56543801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).