4-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(2-ethoxyethyl)-1,2,4-triazol-3-yl]benzamide

C19H27N5O3 — CID 155504096

IUPAC4-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(2-ethoxyethyl)-1,2,4-triazol-3-yl]benzamide
SMILESCCOCCn1nc(-c2ccc(C(N)=O)cc2)nc1[C@H]1CC[C@@H](O)[C@H](N)C1
InChIInChI=1S/C19H27N5O3/c1-2-27-10-9-24-19(14-7-8-16(25)15(20)11-14)22-18(23-24)13-5-3-12(4-6-13)17(21)26/h3-6,14-16,25H,2,7-11,20H2,1H3,(H2,21,26)/t14-,15+,16+/m0/s1
InChIKeyLHHNFCYUPIQVGZ-ARFHVFGLSA-N
MW373.46 g/mol
LogP1.04
Rot. Bonds7

About 4-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(2-ethoxyethyl)-1,2,4-triazol-3-yl]benzamide

4-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(2-ethoxyethyl)-1,2,4-triazol-3-yl]benzamide (PubChem CID 155504096) has the molecular formula C19H27N5O3 and a molecular weight of 373.46 g/mol. Its IUPAC name is 4-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(2-ethoxyethyl)-1,2,4-triazol-3-yl]benzamide.

Molecular Properties

Compound Name4-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(2-ethoxyethyl)-1,2,4-triazol-3-yl]benzamide
PubChem CID155504096
Molecular FormulaC19H27N5O3
Molecular Weight373.46 g/mol
Exact Mass373.21
IUPAC Name4-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(2-ethoxyethyl)-1,2,4-triazol-3-yl]benzamide
SMILESCCOCCn1nc(-c2ccc(C(N)=O)cc2)nc1[C@H]1CC[C@@H](O)[C@H](N)C1
InChIInChI=1S/C19H27N5O3/c1-2-27-10-9-24-19(14-7-8-16(25)15(20)11-14)22-18(23-24)13-5-3-12(4-6-13)17(21)26/h3-6,14-16,25H,2,7-11,20H2,1H3,(H2,21,26)/t14-,15+,16+/m0/s1
InChIKeyLHHNFCYUPIQVGZ-ARFHVFGLSA-N
XLogP1.04
TPSA129.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(2-ethoxyethyl)-1,2,4-triazol-3-yl]benzamide with MolForge

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Related Compounds

4-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-butyl-1,2,4-triazol-3-yl]benzamide
CID 155499039
4-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-butyl-1,2,4-triazol-3-yl]benzamide;hydrochloride
CID 155939017
(1R,2R,5S)-5-(2-butyl-5-phenyl-1,2,4-triazol-3-yl)-2-methoxycyclohexan-1-amine
CID 155505263
5-[2-(2-ethoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine
CID 146042987
4-[5-(5-methylpyrazin-2-yl)-1-propyl-1,2,4-triazol-3-yl]benzamide
CID 72895143
acetic acid;2-[5-[(1S,3R,4R)-3-amino-4-propoxycyclohexyl]-3-(1H-indol-3-yl)-1,2,4-triazol-1-yl]ethanol
CID 155937919
4-[1-benzyl-5-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-1,2,4-triazol-3-yl]benzamide
CID 154565021
5-cyclopropyl-1-(2-ethoxyethyl)triazole-4-carbaldehyde
CID 165441845
2-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-N-methylacetamide
CID 155507538
4-[1-cyclohexyl-5-(oxolan-3-yl)-1,2,4-triazol-3-yl]benzamide
CID 72902869
ethyl 2-(2-ethoxyethyl)-5-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylphenyl]-1,2,4-triazole-3-carboxylate
CID 59983488
2-[5-[(1S,3R,4R)-3-amino-4-propoxycyclohexyl]-3-cyclopentyl-1,2,4-triazol-1-yl]ethanol
CID 155500739

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(2-ethoxyethyl)-1,2,4-triazol-3-yl]benzamide?
The IUPAC name of 4-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(2-ethoxyethyl)-1,2,4-triazol-3-yl]benzamide (CID 155504096) is 4-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(2-ethoxyethyl)-1,2,4-triazol-3-yl]benzamide.
What is the SMILES notation for 4-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(2-ethoxyethyl)-1,2,4-triazol-3-yl]benzamide?
The canonical SMILES for 4-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(2-ethoxyethyl)-1,2,4-triazol-3-yl]benzamide is CCOCCn1nc(-c2ccc(C(N)=O)cc2)nc1[C@H]1CC[C@@H](O)[C@H](N)C1.
What is the InChIKey of 4-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(2-ethoxyethyl)-1,2,4-triazol-3-yl]benzamide?
The InChIKey is LHHNFCYUPIQVGZ-ARFHVFGLSA-N. The full InChI is InChI=1S/C19H27N5O3/c1-2-27-10-9-24-19(14-7-8-16(25)15(20)11-14)22-18(23-24)13-5-3-12(4-6-13)17(21)26/h3-6,14-16,25H,2,7-11,20H2,1H3,(H2,21,26)/t14-,15+,16+/m0/s1.
What are the key properties of 4-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(2-ethoxyethyl)-1,2,4-triazol-3-yl]benzamide?
4-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(2-ethoxyethyl)-1,2,4-triazol-3-yl]benzamide has a molecular weight of 373.46 g/mol, XLogP of 1.04, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(1S,3R,4R)-3-amino-4-hydroxycyclohexyl]-1-(2-ethoxyethyl)-1,2,4-triazol-3-yl]benzamide is sourced from PubChem (CID 155504096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).