1-benzyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-phenylpyrazole-4-carboxamide

C21H20N6OS — CID 56535128

IUPAC1-benzyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-phenylpyrazole-4-carboxamide
SMILESCn1c(CNC(=O)c2cn(Cc3ccccc3)nc2-c2ccccc2)n[nH]c1=S
InChIInChI=1S/C21H20N6OS/c1-26-18(23-24-21(26)29)12-22-20(28)17-14-27(13-15-8-4-2-5-9-15)25-19(17)16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3,(H,22,28)(H,24,29)
InChIKeyQWRGJQRVXKFYBM-UHFFFAOYSA-N
MW404.50 g/mol
LogP3.32
Rot. Bonds6

About 1-benzyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-phenylpyrazole-4-carboxamide

1-benzyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-phenylpyrazole-4-carboxamide (PubChem CID 56535128) has the molecular formula C21H20N6OS and a molecular weight of 404.50 g/mol. Its IUPAC name is 1-benzyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-phenylpyrazole-4-carboxamide
PubChem CID56535128
Molecular FormulaC21H20N6OS
Molecular Weight404.50 g/mol
Exact Mass404.14
IUPAC Name1-benzyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-phenylpyrazole-4-carboxamide
SMILESCn1c(CNC(=O)c2cn(Cc3ccccc3)nc2-c2ccccc2)n[nH]c1=S
InChIInChI=1S/C21H20N6OS/c1-26-18(23-24-21(26)29)12-22-20(28)17-14-27(13-15-8-4-2-5-9-15)25-19(17)16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3,(H,22,28)(H,24,29)
InChIKeyQWRGJQRVXKFYBM-UHFFFAOYSA-N
XLogP3.32
TPSA80.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 838612
N-[[4-(aminomethyl)phenyl]methyl]-1-benzyl-3-phenylpyrazole-4-carboxamide
CID 90280333
1-benzyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-phenylpyrazole-4-carboxamide
CID 9301580
N,1-dibenzyl-3-(4-methoxyphenyl)pyrazole-4-carboxamide
CID 27843936
3-benzyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-oxophthalazine-1-carboxamide
CID 56577172
2-fluoro-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 1092797
1-benzyl-3-(4-chlorophenyl)-N-ethylpyrazole-4-carboxamide
CID 56827699
1-benzyl-N-(2-hydroxypropyl)-3-(4-methylphenyl)pyrazole-4-carboxamide
CID 78803173
1-benzyl-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-phenylpyrazole-4-carboxamide
CID 55637417
1-benzyl-3-phenyl-N-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]pyrazole-4-carboxamide
CID 96504113
1-benzyl-N,N-dimethyl-3-phenylpyrazole-4-carboxamide
CID 17423011
1-benzyl-3-(4-chlorophenyl)-N-(2-methoxyethyl)pyrazole-4-carboxamide
CID 51180334

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-phenylpyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-phenylpyrazole-4-carboxamide (CID 56535128) is 1-benzyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-phenylpyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-phenylpyrazole-4-carboxamide is Cn1c(CNC(=O)c2cn(Cc3ccccc3)nc2-c2ccccc2)n[nH]c1=S.
What is the InChIKey of 1-benzyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-phenylpyrazole-4-carboxamide?
The InChIKey is QWRGJQRVXKFYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6OS/c1-26-18(23-24-21(26)29)12-22-20(28)17-14-27(13-15-8-4-2-5-9-15)25-19(17)16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3,(H,22,28)(H,24,29).
What are the key properties of 1-benzyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-phenylpyrazole-4-carboxamide?
1-benzyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-phenylpyrazole-4-carboxamide has a molecular weight of 404.50 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 56535128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).