3-chloro-N-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-4-propoxybenzamide

C18H23ClN4O3 — CID 91775692

IUPAC3-chloro-N-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC2CC(c3nnc(CO)n3C)C2)cc1Cl
InChIInChI=1S/C18H23ClN4O3/c1-3-6-26-15-5-4-11(9-14(15)19)18(25)20-13-7-12(8-13)17-22-21-16(10-24)23(17)2/h4-5,9,12-13,24H,3,6-8,10H2,1-2H3,(H,20,25)
InChIKeyXBOXDNVQLFZOHH-UHFFFAOYSA-N
MW378.86 g/mol
LogP2.43
Rot. Bonds7

About 3-chloro-N-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-4-propoxybenzamide

3-chloro-N-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-4-propoxybenzamide (PubChem CID 91775692) has the molecular formula C18H23ClN4O3 and a molecular weight of 378.86 g/mol. Its IUPAC name is 3-chloro-N-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-4-propoxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-4-propoxybenzamide
PubChem CID91775692
Molecular FormulaC18H23ClN4O3
Molecular Weight378.86 g/mol
Exact Mass378.15
IUPAC Name3-chloro-N-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC2CC(c3nnc(CO)n3C)C2)cc1Cl
InChIInChI=1S/C18H23ClN4O3/c1-3-6-26-15-5-4-11(9-14(15)19)18(25)20-13-7-12(8-13)17-22-21-16(10-24)23(17)2/h4-5,9,12-13,24H,3,6-8,10H2,1-2H3,(H,20,25)
InChIKeyXBOXDNVQLFZOHH-UHFFFAOYSA-N
XLogP2.43
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-4-phenoxybutanamide
CID 91786458
N-[(3S,7S,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-chloro-4-propoxybenzamide
CID 154816835
4-hydroxy-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-3,5-dimethylbenzamide
CID 91760457
3-bromo-N-cyclohexyl-4-propoxybenzamide
CID 17342733
N-(8-azabicyclo[3.2.1]octan-3-yl)-3,4-dipropoxybenzamide
CID 119458823
5-chloro-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]pyridine-2-carboxamide
CID 91785731
N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-methyl-1-benzofuran-5-carboxamide
CID 91785541
N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-methoxy-4-methylbenzamide
CID 91794193
3-chloro-N-cyclohexyl-4-methoxybenzamide
CID 56923251
N-[3-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-2-ethoxybenzamide
CID 91791437
N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]thiophene-3-carboxamide
CID 91780129
1-(3-chloro-4-propoxyphenyl)-3-(4-methylpiperidin-1-yl)propan-1-one
CID 82052898

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-4-propoxybenzamide?
The IUPAC name of 3-chloro-N-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-4-propoxybenzamide (CID 91775692) is 3-chloro-N-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-4-propoxybenzamide.
What is the SMILES notation for 3-chloro-N-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-4-propoxybenzamide?
The canonical SMILES for 3-chloro-N-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-4-propoxybenzamide is CCCOc1ccc(C(=O)NC2CC(c3nnc(CO)n3C)C2)cc1Cl.
What is the InChIKey of 3-chloro-N-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-4-propoxybenzamide?
The InChIKey is XBOXDNVQLFZOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O3/c1-3-6-26-15-5-4-11(9-14(15)19)18(25)20-13-7-12(8-13)17-22-21-16(10-24)23(17)2/h4-5,9,12-13,24H,3,6-8,10H2,1-2H3,(H,20,25).
What are the key properties of 3-chloro-N-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-4-propoxybenzamide?
3-chloro-N-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-4-propoxybenzamide has a molecular weight of 378.86 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-4-propoxybenzamide is sourced from PubChem (CID 91775692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).