1-[(3-aminocyclobutyl)methyl]-N-(4-chloro-2-propan-2-ylphenyl)triazole-4-carboxamide

C17H22ClN5O — CID 167912147

IUPAC1-[(3-aminocyclobutyl)methyl]-N-(4-chloro-2-propan-2-ylphenyl)triazole-4-carboxamide
SMILESCC(C)c1cc(Cl)ccc1NC(=O)c1cn(CC2CC(N)C2)nn1
InChIInChI=1S/C17H22ClN5O/c1-10(2)14-7-12(18)3-4-15(14)20-17(24)16-9-23(22-21-16)8-11-5-13(19)6-11/h3-4,7,9-11,13H,5-6,8,19H2,1-2H3,(H,20,24)
InChIKeyOUOIWNRZYHJLGD-UHFFFAOYSA-N
MW347.85 g/mol
LogP3.04
Rot. Bonds5

About 1-[(3-aminocyclobutyl)methyl]-N-(4-chloro-2-propan-2-ylphenyl)triazole-4-carboxamide

1-[(3-aminocyclobutyl)methyl]-N-(4-chloro-2-propan-2-ylphenyl)triazole-4-carboxamide (PubChem CID 167912147) has the molecular formula C17H22ClN5O and a molecular weight of 347.85 g/mol. Its IUPAC name is 1-[(3-aminocyclobutyl)methyl]-N-(4-chloro-2-propan-2-ylphenyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3-aminocyclobutyl)methyl]-N-(4-chloro-2-propan-2-ylphenyl)triazole-4-carboxamide
PubChem CID167912147
Molecular FormulaC17H22ClN5O
Molecular Weight347.85 g/mol
Exact Mass347.15
IUPAC Name1-[(3-aminocyclobutyl)methyl]-N-(4-chloro-2-propan-2-ylphenyl)triazole-4-carboxamide
SMILESCC(C)c1cc(Cl)ccc1NC(=O)c1cn(CC2CC(N)C2)nn1
InChIInChI=1S/C17H22ClN5O/c1-10(2)14-7-12(18)3-4-15(14)20-17(24)16-9-23(22-21-16)8-11-5-13(19)6-11/h3-4,7,9-11,13H,5-6,8,19H2,1-2H3,(H,20,24)
InChIKeyOUOIWNRZYHJLGD-UHFFFAOYSA-N
XLogP3.04
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3-aminocyclobutyl)methyl]triazole-4-carboxylic acid
CID 165440494
1-benzyl-N-(4-chloro-2-fluorophenyl)triazole-4-carboxamide
CID 18152200
1-benzyl-N-(2,5-dichlorophenyl)triazole-4-carboxamide
CID 31701106
2-[4-[(5-chloro-2-methylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66289358
2-[4-[(5-chloro-2-fluorophenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288119
1-[2-(2-amino-5-chlorophenyl)sulfanylethyl]triazole-4-carbohydrazide
CID 79528117
1-[(4-chlorophenyl)methyl]-N-(1-propylpiperidin-4-yl)triazole-4-carboxamide
CID 25295269
1-benzyl-N-(2-fluoro-4-methylphenyl)triazole-4-carboxamide
CID 18152232
1-benzyl-N-(2,4-difluorophenyl)triazole-4-carboxamide
CID 18152169
1-(oxolan-3-ylmethyl)-N-(3-propan-2-ylpyrazin-2-yl)triazole-4-carboxamide
CID 166258650
1-benzyl-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]triazole-4-carboxamide
CID 31858779
2-[4-[(4-propan-2-ylphenyl)carbamoyl]triazol-1-yl]acetic acid
CID 66288941

Frequently Asked Questions

What is the IUPAC name of 1-[(3-aminocyclobutyl)methyl]-N-(4-chloro-2-propan-2-ylphenyl)triazole-4-carboxamide?
The IUPAC name of 1-[(3-aminocyclobutyl)methyl]-N-(4-chloro-2-propan-2-ylphenyl)triazole-4-carboxamide (CID 167912147) is 1-[(3-aminocyclobutyl)methyl]-N-(4-chloro-2-propan-2-ylphenyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[(3-aminocyclobutyl)methyl]-N-(4-chloro-2-propan-2-ylphenyl)triazole-4-carboxamide?
The canonical SMILES for 1-[(3-aminocyclobutyl)methyl]-N-(4-chloro-2-propan-2-ylphenyl)triazole-4-carboxamide is CC(C)c1cc(Cl)ccc1NC(=O)c1cn(CC2CC(N)C2)nn1.
What is the InChIKey of 1-[(3-aminocyclobutyl)methyl]-N-(4-chloro-2-propan-2-ylphenyl)triazole-4-carboxamide?
The InChIKey is OUOIWNRZYHJLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5O/c1-10(2)14-7-12(18)3-4-15(14)20-17(24)16-9-23(22-21-16)8-11-5-13(19)6-11/h3-4,7,9-11,13H,5-6,8,19H2,1-2H3,(H,20,24).
What are the key properties of 1-[(3-aminocyclobutyl)methyl]-N-(4-chloro-2-propan-2-ylphenyl)triazole-4-carboxamide?
1-[(3-aminocyclobutyl)methyl]-N-(4-chloro-2-propan-2-ylphenyl)triazole-4-carboxamide has a molecular weight of 347.85 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-aminocyclobutyl)methyl]-N-(4-chloro-2-propan-2-ylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 167912147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).