N-(1-amino-2,3-dimethylbutan-2-yl)-5-methyl-1-(4-phenylphenyl)triazole-4-carboxamide;hydrochloride

C22H28ClN5O — CID 119607707

IUPACN-(1-amino-2,3-dimethylbutan-2-yl)-5-methyl-1-(4-phenylphenyl)triazole-4-carboxamide;hydrochloride
SMILESCc1c(C(=O)NC(C)(CN)C(C)C)nnn1-c1ccc(-c2ccccc2)cc1.Cl
InChIInChI=1S/C22H27N5O.ClH/c1-15(2)22(4,14-23)24-21(28)20-16(3)27(26-25-20)19-12-10-18(11-13-19)17-8-6-5-7-9-17;/h5-13,15H,14,23H2,1-4H3,(H,24,28);1H
InChIKeyFGXPGFZTVBZZCX-UHFFFAOYSA-N
MW413.95 g/mol
LogP3.77
Rot. Bonds6

About N-(1-amino-2,3-dimethylbutan-2-yl)-5-methyl-1-(4-phenylphenyl)triazole-4-carboxamide;hydrochloride

N-(1-amino-2,3-dimethylbutan-2-yl)-5-methyl-1-(4-phenylphenyl)triazole-4-carboxamide;hydrochloride (PubChem CID 119607707) has the molecular formula C22H28ClN5O and a molecular weight of 413.95 g/mol. Its IUPAC name is N-(1-amino-2,3-dimethylbutan-2-yl)-5-methyl-1-(4-phenylphenyl)triazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(1-amino-2,3-dimethylbutan-2-yl)-5-methyl-1-(4-phenylphenyl)triazole-4-carboxamide;hydrochloride
PubChem CID119607707
Molecular FormulaC22H28ClN5O
Molecular Weight413.95 g/mol
Exact Mass413.20
IUPAC NameN-(1-amino-2,3-dimethylbutan-2-yl)-5-methyl-1-(4-phenylphenyl)triazole-4-carboxamide;hydrochloride
SMILESCc1c(C(=O)NC(C)(CN)C(C)C)nnn1-c1ccc(-c2ccccc2)cc1.Cl
InChIInChI=1S/C22H27N5O.ClH/c1-15(2)22(4,14-23)24-21(28)20-16(3)27(26-25-20)19-12-10-18(11-13-19)17-8-6-5-7-9-17;/h5-13,15H,14,23H2,1-4H3,(H,24,28);1H
InChIKeyFGXPGFZTVBZZCX-UHFFFAOYSA-N
XLogP3.77
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2,3-dimethylbutan-2-yl)-5-methyl-1-(4-phenylphenyl)triazole-4-carboxamide;hydrochloride?
The IUPAC name of N-(1-amino-2,3-dimethylbutan-2-yl)-5-methyl-1-(4-phenylphenyl)triazole-4-carboxamide;hydrochloride (CID 119607707) is N-(1-amino-2,3-dimethylbutan-2-yl)-5-methyl-1-(4-phenylphenyl)triazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-(1-amino-2,3-dimethylbutan-2-yl)-5-methyl-1-(4-phenylphenyl)triazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-(1-amino-2,3-dimethylbutan-2-yl)-5-methyl-1-(4-phenylphenyl)triazole-4-carboxamide;hydrochloride is Cc1c(C(=O)NC(C)(CN)C(C)C)nnn1-c1ccc(-c2ccccc2)cc1.Cl.
What is the InChIKey of N-(1-amino-2,3-dimethylbutan-2-yl)-5-methyl-1-(4-phenylphenyl)triazole-4-carboxamide;hydrochloride?
The InChIKey is FGXPGFZTVBZZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O.ClH/c1-15(2)22(4,14-23)24-21(28)20-16(3)27(26-25-20)19-12-10-18(11-13-19)17-8-6-5-7-9-17;/h5-13,15H,14,23H2,1-4H3,(H,24,28);1H.
What are the key properties of N-(1-amino-2,3-dimethylbutan-2-yl)-5-methyl-1-(4-phenylphenyl)triazole-4-carboxamide;hydrochloride?
N-(1-amino-2,3-dimethylbutan-2-yl)-5-methyl-1-(4-phenylphenyl)triazole-4-carboxamide;hydrochloride has a molecular weight of 413.95 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2,3-dimethylbutan-2-yl)-5-methyl-1-(4-phenylphenyl)triazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 119607707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).