2-(2-chlorophenoxy)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide

C18H23ClN4O2 — CID 55576052

IUPAC2-(2-chlorophenoxy)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide
SMILESCC(Oc1ccccc1Cl)C(=O)NCCc1nnc2n1CCCCC2
InChIInChI=1S/C18H23ClN4O2/c1-13(25-15-8-5-4-7-14(15)19)18(24)20-11-10-17-22-21-16-9-3-2-6-12-23(16)17/h4-5,7-8,13H,2-3,6,9-12H2,1H3,(H,20,24)
InChIKeyCRCRULYIOKMWDY-UHFFFAOYSA-N
MW362.86 g/mol
LogP2.78
Rot. Bonds6

About 2-(2-chlorophenoxy)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide

2-(2-chlorophenoxy)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide (PubChem CID 55576052) has the molecular formula C18H23ClN4O2 and a molecular weight of 362.86 g/mol. Its IUPAC name is 2-(2-chlorophenoxy)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide.

Molecular Properties

Compound Name2-(2-chlorophenoxy)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide
PubChem CID55576052
Molecular FormulaC18H23ClN4O2
Molecular Weight362.86 g/mol
Exact Mass362.15
IUPAC Name2-(2-chlorophenoxy)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide
SMILESCC(Oc1ccccc1Cl)C(=O)NCCc1nnc2n1CCCCC2
InChIInChI=1S/C18H23ClN4O2/c1-13(25-15-8-5-4-7-14(15)19)18(24)20-11-10-17-22-21-16-9-3-2-6-12-23(16)17/h4-5,7-8,13H,2-3,6,9-12H2,1H3,(H,20,24)
InChIKeyCRCRULYIOKMWDY-UHFFFAOYSA-N
XLogP2.78
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.86
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
2-chloro-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 51307423
2,4-dichloro-N-[4-methyl-1-oxo-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylamino]pentan-2-yl]benzamide
CID 55535870
(2R)-2-naphthalen-2-yloxy-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide
CID 97152164
2-(5-chlorothiophen-2-yl)-N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide
CID 75456428
1-(2-methylsulfanylphenyl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
CID 86987108
3-(2-methoxyphenyl)-2-phenyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]prop-2-enamide
CID 55552876
(2R,3R)-2-hydroxy-2-methyl-3-phenyl-N-[2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide
CID 99635703
4-amino-5-chloro-2-methoxy-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 119839640
(2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]butanamide
CID 52716424
2-ethoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
CID 46447238
(2S)-2-(2-chlorophenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 94015153

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenoxy)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide?
The IUPAC name of 2-(2-chlorophenoxy)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide (CID 55576052) is 2-(2-chlorophenoxy)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide.
What is the SMILES notation for 2-(2-chlorophenoxy)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide?
The canonical SMILES for 2-(2-chlorophenoxy)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide is CC(Oc1ccccc1Cl)C(=O)NCCc1nnc2n1CCCCC2.
What is the InChIKey of 2-(2-chlorophenoxy)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide?
The InChIKey is CRCRULYIOKMWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O2/c1-13(25-15-8-5-4-7-14(15)19)18(24)20-11-10-17-22-21-16-9-3-2-6-12-23(16)17/h4-5,7-8,13H,2-3,6,9-12H2,1H3,(H,20,24).
What are the key properties of 2-(2-chlorophenoxy)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide?
2-(2-chlorophenoxy)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide has a molecular weight of 362.86 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenoxy)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]propanamide is sourced from PubChem (CID 55576052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).