N-(5-tert-butyl-1H-pyrazol-3-yl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide

C18H22N6O2 — CID 55976309

IUPACN-(5-tert-butyl-1H-pyrazol-3-yl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
SMILESCOc1cccc(-n2nnc(C(=O)Nc3cc(C(C)(C)C)[nH]n3)c2C)c1
InChIInChI=1S/C18H22N6O2/c1-11-16(17(25)19-15-10-14(20-21-15)18(2,3)4)22-23-24(11)12-7-6-8-13(9-12)26-5/h6-10H,1-5H3,(H2,19,20,21,25)
InChIKeyPVTSCXHZAHSGAB-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.86
Rot. Bonds4

About N-(5-tert-butyl-1H-pyrazol-3-yl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide

N-(5-tert-butyl-1H-pyrazol-3-yl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide (PubChem CID 55976309) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is N-(5-tert-butyl-1H-pyrazol-3-yl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(5-tert-butyl-1H-pyrazol-3-yl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
PubChem CID55976309
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC NameN-(5-tert-butyl-1H-pyrazol-3-yl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
SMILESCOc1cccc(-n2nnc(C(=O)Nc3cc(C(C)(C)C)[nH]n3)c2C)c1
InChIInChI=1S/C18H22N6O2/c1-11-16(17(25)19-15-10-14(20-21-15)18(2,3)4)22-23-24(11)12-7-6-8-13(9-12)26-5/h6-10H,1-5H3,(H2,19,20,21,25)
InChIKeyPVTSCXHZAHSGAB-UHFFFAOYSA-N
XLogP2.86
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-methoxyphenyl)-5-methyl-N-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 16648432
1-(3-methoxyphenyl)-5-methyl-N-(3-phenoxyphenyl)triazole-4-carboxamide
CID 55667186
N-(4-ethylphenyl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 16648407
N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 55807505
N'-(3,4-dimethoxybenzoyl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carbohydrazide
CID 55648326
N-(5-tert-butyl-1H-pyrazol-3-yl)-2-(3-methoxyphenyl)acetamide
CID 47067672
diethyl 5-[[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]amino]benzene-1,3-dicarboxylate
CID 55666296
ethyl 4-[[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]amino]benzoate
CID 16649100
tert-butyl N-[2-methoxy-5-[[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]amino]phenyl]carbamate
CID 55654521
N-(3-tert-butylphenyl)-1-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide;ethane
CID 169248286
1-(3-methoxyphenyl)-5-methyl-N-(3-morpholin-4-ylphenyl)triazole-4-carboxamide
CID 55952566
1-(3-methoxyphenyl)-5-methyl-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]triazole-4-carboxamide
CID 55670673

Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-1H-pyrazol-3-yl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of N-(5-tert-butyl-1H-pyrazol-3-yl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide (CID 55976309) is N-(5-tert-butyl-1H-pyrazol-3-yl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-(5-tert-butyl-1H-pyrazol-3-yl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-(5-tert-butyl-1H-pyrazol-3-yl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide is COc1cccc(-n2nnc(C(=O)Nc3cc(C(C)(C)C)[nH]n3)c2C)c1.
What is the InChIKey of N-(5-tert-butyl-1H-pyrazol-3-yl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is PVTSCXHZAHSGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2/c1-11-16(17(25)19-15-10-14(20-21-15)18(2,3)4)22-23-24(11)12-7-6-8-13(9-12)26-5/h6-10H,1-5H3,(H2,19,20,21,25).
What are the key properties of N-(5-tert-butyl-1H-pyrazol-3-yl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide?
N-(5-tert-butyl-1H-pyrazol-3-yl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 354.41 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-1H-pyrazol-3-yl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 55976309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).