N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide

C18H16N6OS — CID 19509200

IUPACN-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
SMILESCc1ccccc1Cn1cnc(NC(=O)c2cc(-c3cccs3)[nH]n2)n1
InChIInChI=1S/C18H16N6OS/c1-12-5-2-3-6-13(12)10-24-11-19-18(23-24)20-17(25)15-9-14(21-22-15)16-7-4-8-26-16/h2-9,11H,10H2,1H3,(H,21,22)(H,20,23,25)
InChIKeyRLODOTBNVUNRJD-UHFFFAOYSA-N
MW364.43 g/mol
LogP3.34
Rot. Bonds5

About N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide

N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide (PubChem CID 19509200) has the molecular formula C18H16N6OS and a molecular weight of 364.43 g/mol. Its IUPAC name is N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
PubChem CID19509200
Molecular FormulaC18H16N6OS
Molecular Weight364.43 g/mol
Exact Mass364.11
IUPAC NameN-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
SMILESCc1ccccc1Cn1cnc(NC(=O)c2cc(-c3cccs3)[nH]n2)n1
InChIInChI=1S/C18H16N6OS/c1-12-5-2-3-6-13(12)10-24-11-19-18(23-24)20-17(25)15-9-14(21-22-15)16-7-4-8-26-16/h2-9,11H,10H2,1H3,(H,21,22)(H,20,23,25)
InChIKeyRLODOTBNVUNRJD-UHFFFAOYSA-N
XLogP3.34
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 19509149
1-[2-[[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19502263
N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 19508284
1-[(2-chlorophenoxy)methyl]-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]pyrazole-3-carboxamide
CID 19265271
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 19509180
N-(5-bromo-2-methylphenyl)-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 55858520
N-(4-fluoro-2-methylphenyl)-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 55741810
ethyl 1-phenyl-5-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]pyrazole-4-carboxylate
CID 19509067
N-(2-chloro-4-methylphenyl)-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 55786539
N-(1,3-benzothiazol-2-yl)-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 55792015
2-(4-chloropyrazol-1-yl)-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19524998
4-[(3,5-dimethylphenoxy)methyl]-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]thiophene-2-carboxamide
CID 19505520

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide (CID 19509200) is N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide is Cc1ccccc1Cn1cnc(NC(=O)c2cc(-c3cccs3)[nH]n2)n1.
What is the InChIKey of N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
The InChIKey is RLODOTBNVUNRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6OS/c1-12-5-2-3-6-13(12)10-24-11-19-18(23-24)20-17(25)15-9-14(21-22-15)16-7-4-8-26-16/h2-9,11H,10H2,1H3,(H,21,22)(H,20,23,25).
What are the key properties of N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide has a molecular weight of 364.43 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 19509200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).