N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-(1,2,4-triazol-1-yl)benzamide

C18H21N7O2 — CID 91770458

IUPACN-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-(1,2,4-triazol-1-yl)benzamide
SMILESCCn1c(CO)nnc1C1CC(NC(=O)c2ccccc2-n2cncn2)C1
InChIInChI=1S/C18H21N7O2/c1-2-24-16(9-26)22-23-17(24)12-7-13(8-12)21-18(27)14-5-3-4-6-15(14)25-11-19-10-20-25/h3-6,10-13,26H,2,7-9H2,1H3,(H,21,27)
InChIKeyJQPXHAPOANLBTJ-UHFFFAOYSA-N
MW367.41 g/mol
LogP1.05
Rot. Bonds6

About N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-(1,2,4-triazol-1-yl)benzamide

N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-(1,2,4-triazol-1-yl)benzamide (PubChem CID 91770458) has the molecular formula C18H21N7O2 and a molecular weight of 367.41 g/mol. Its IUPAC name is N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-(1,2,4-triazol-1-yl)benzamide
PubChem CID91770458
Molecular FormulaC18H21N7O2
Molecular Weight367.41 g/mol
Exact Mass367.18
IUPAC NameN-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-(1,2,4-triazol-1-yl)benzamide
SMILESCCn1c(CO)nnc1C1CC(NC(=O)c2ccccc2-n2cncn2)C1
InChIInChI=1S/C18H21N7O2/c1-2-24-16(9-26)22-23-17(24)12-7-13(8-12)21-18(27)14-5-3-4-6-15(14)25-11-19-10-20-25/h3-6,10-13,26H,2,7-9H2,1H3,(H,21,27)
InChIKeyJQPXHAPOANLBTJ-UHFFFAOYSA-N
XLogP1.05
TPSA110.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]quinoxaline-5-carboxamide
CID 91768725
N-(3-pyrrolidin-1-ylcyclobutyl)-2-(1,2,4-triazol-1-yl)benzamide
CID 167921131
N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-5-fluoropyridine-3-carboxamide
CID 91796910
N-[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(1,2,4-triazol-1-yl)benzamide
CID 155503009
N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-methyl-1-benzofuran-5-carboxamide
CID 91785541
2-[4-(dimethylamino)phenyl]-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]acetamide
CID 91783484
N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2,6-dimethylpyridine-3-carboxamide
CID 91790714
N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 91790584
N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetamide
CID 91762851
[5-(3-bicyclo[3.1.0]hexanyl)-4-ethyl-1,2,4-triazol-3-yl]methanol
CID 115396745
N-[(3R,4S)-4-(pyridin-4-ylmethyl)oxolan-3-yl]-2-(1,2,4-triazol-1-yl)benzamide
CID 135092758
N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-methoxy-4-methylbenzamide
CID 91794193

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-(1,2,4-triazol-1-yl)benzamide (CID 91770458) is N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-(1,2,4-triazol-1-yl)benzamide is CCn1c(CO)nnc1C1CC(NC(=O)c2ccccc2-n2cncn2)C1.
What is the InChIKey of N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is JQPXHAPOANLBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O2/c1-2-24-16(9-26)22-23-17(24)12-7-13(8-12)21-18(27)14-5-3-4-6-15(14)25-11-19-10-20-25/h3-6,10-13,26H,2,7-9H2,1H3,(H,21,27).
What are the key properties of N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-(1,2,4-triazol-1-yl)benzamide?
N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 367.41 g/mol, XLogP of 1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 91770458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).