4-(3-chlorophenyl)-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]oxane-4-carboxamide

C21H27ClN4O2 — CID 75395579

IUPAC4-(3-chlorophenyl)-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]oxane-4-carboxamide
SMILESO=C(NCCCc1nnc2n1CCCC2)C1(c2cccc(Cl)c2)CCOCC1
InChIInChI=1S/C21H27ClN4O2/c22-17-6-3-5-16(15-17)21(9-13-28-14-10-21)20(27)23-11-4-8-19-25-24-18-7-1-2-12-26(18)19/h3,5-6,15H,1-2,4,7-14H2,(H,23,27)
InChIKeyADOKBFWCFOZWMZ-UHFFFAOYSA-N
MW402.93 g/mol
LogP3.07
Rot. Bonds6

About 4-(3-chlorophenyl)-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]oxane-4-carboxamide

4-(3-chlorophenyl)-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]oxane-4-carboxamide (PubChem CID 75395579) has the molecular formula C21H27ClN4O2 and a molecular weight of 402.93 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-(3-chlorophenyl)-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]oxane-4-carboxamide
PubChem CID75395579
Molecular FormulaC21H27ClN4O2
Molecular Weight402.93 g/mol
Exact Mass402.18
IUPAC Name4-(3-chlorophenyl)-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]oxane-4-carboxamide
SMILESO=C(NCCCc1nnc2n1CCCC2)C1(c2cccc(Cl)c2)CCOCC1
InChIInChI=1S/C21H27ClN4O2/c22-17-6-3-5-16(15-17)21(9-13-28-14-10-21)20(27)23-11-4-8-19-25-24-18-7-1-2-12-26(18)19/h3,5-6,15H,1-2,4,7-14H2,(H,23,27)
InChIKeyADOKBFWCFOZWMZ-UHFFFAOYSA-N
XLogP3.07
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chlorophenyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexane-1-carboxamide
CID 60544393
1-(3-chlorophenyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
CID 16609027
4-(3-chlorophenyl)-N-[3-(4-fluorophenyl)sulfanylpropyl]oxane-4-carboxamide
CID 55996291
1-(3-chlorophenyl)-N-(3-hydroxypropyl)cyclohexane-1-carboxamide
CID 78857739
1-(3-chlorophenyl)-N-(5-hydroxypentyl)cyclobutane-1-carboxamide
CID 107318994
4-[[[4-(3-chlorophenyl)oxane-4-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542936
4-(3-chlorophenyl)-N-(2-pyrrolidin-3-ylethyl)oxane-4-carboxamide
CID 119537652
2-(3-chlorophenoxy)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide
CID 51304479
5-[[1-(3-chlorophenyl)cyclobutanecarbonyl]amino]pentanoic acid
CID 62032503
4-[[1-(3-chlorophenyl)cyclobutanecarbonyl]amino]butanoic acid
CID 43355005
1-(3-chlorophenyl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]cyclobutane-1-carboxamide
CID 86950652
N-[(4-benzylmorpholin-2-yl)methyl]-4-(3-chlorophenyl)oxane-4-carboxamide
CID 55997199

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]oxane-4-carboxamide?
The IUPAC name of 4-(3-chlorophenyl)-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]oxane-4-carboxamide (CID 75395579) is 4-(3-chlorophenyl)-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]oxane-4-carboxamide.
What is the SMILES notation for 4-(3-chlorophenyl)-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]oxane-4-carboxamide?
The canonical SMILES for 4-(3-chlorophenyl)-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]oxane-4-carboxamide is O=C(NCCCc1nnc2n1CCCC2)C1(c2cccc(Cl)c2)CCOCC1.
What is the InChIKey of 4-(3-chlorophenyl)-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]oxane-4-carboxamide?
The InChIKey is ADOKBFWCFOZWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O2/c22-17-6-3-5-16(15-17)21(9-13-28-14-10-21)20(27)23-11-4-8-19-25-24-18-7-1-2-12-26(18)19/h3,5-6,15H,1-2,4,7-14H2,(H,23,27).
What are the key properties of 4-(3-chlorophenyl)-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]oxane-4-carboxamide?
4-(3-chlorophenyl)-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]oxane-4-carboxamide has a molecular weight of 402.93 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]oxane-4-carboxamide is sourced from PubChem (CID 75395579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).