2-[5-(azepan-1-ylmethyl)-3-[(3-chlorophenyl)methyl]-1,2,4-triazol-1-yl]ethanol

C18H25ClN4O — CID 131942011

IUPAC2-[5-(azepan-1-ylmethyl)-3-[(3-chlorophenyl)methyl]-1,2,4-triazol-1-yl]ethanol
SMILESOCCn1nc(Cc2cccc(Cl)c2)nc1CN1CCCCCC1
InChIInChI=1S/C18H25ClN4O/c19-16-7-5-6-15(12-16)13-17-20-18(23(21-17)10-11-24)14-22-8-3-1-2-4-9-22/h5-7,12,24H,1-4,8-11,13-14H2
InChIKeyIFNWPUGACHZWJK-UHFFFAOYSA-N
MW348.88 g/mol
LogP2.89
Rot. Bonds6

About 2-[5-(azepan-1-ylmethyl)-3-[(3-chlorophenyl)methyl]-1,2,4-triazol-1-yl]ethanol

2-[5-(azepan-1-ylmethyl)-3-[(3-chlorophenyl)methyl]-1,2,4-triazol-1-yl]ethanol (PubChem CID 131942011) has the molecular formula C18H25ClN4O and a molecular weight of 348.88 g/mol. Its IUPAC name is 2-[5-(azepan-1-ylmethyl)-3-[(3-chlorophenyl)methyl]-1,2,4-triazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[5-(azepan-1-ylmethyl)-3-[(3-chlorophenyl)methyl]-1,2,4-triazol-1-yl]ethanol
PubChem CID131942011
Molecular FormulaC18H25ClN4O
Molecular Weight348.88 g/mol
Exact Mass348.17
IUPAC Name2-[5-(azepan-1-ylmethyl)-3-[(3-chlorophenyl)methyl]-1,2,4-triazol-1-yl]ethanol
SMILESOCCn1nc(Cc2cccc(Cl)c2)nc1CN1CCCCCC1
InChIInChI=1S/C18H25ClN4O/c19-16-7-5-6-15(12-16)13-17-20-18(23(21-17)10-11-24)14-22-8-3-1-2-4-9-22/h5-7,12,24H,1-4,8-11,13-14H2
InChIKeyIFNWPUGACHZWJK-UHFFFAOYSA-N
XLogP2.89
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.88
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3-chlorophenyl)methyl]pyrrolidine
CID 12738005
1-[(3-chlorophenyl)methyl]pyrrolidine;ethane;methanol
CID 145435843
2-[3-[(3-chlorophenyl)methyl]-5-[1-[ethyl(methyl)amino]propan-2-yl]-1,2,4-triazol-1-yl]ethanol
CID 131944909
2-[5-(azepan-1-ylmethyl)-3-(1-phenylcyclopropyl)-1,2,4-triazol-1-yl]ethanol
CID 131910105
1-[(3-chlorophenyl)methyl]-4-methyl-1,4-diazepane
CID 764025
(3-chlorophenyl)-[3-(piperidin-1-ylmethyl)phenyl]methanone
CID 24724741
2-[3-(2-methylsulfanylethyl)-5-[4-(piperidin-1-ylmethyl)phenyl]-1,2,4-triazol-1-yl]ethanol
CID 72913164
1-[(3-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;trihydrochloride
CID 90665116
1-[3-(pyridin-3-ylmethyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-1-yl]butan-2-ol
CID 131920001
2-(3-chlorophenyl)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
CID 63309755
[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methanol
CID 47035134
1-benzylazepane
CID 10954328

Frequently Asked Questions

What is the IUPAC name of 2-[5-(azepan-1-ylmethyl)-3-[(3-chlorophenyl)methyl]-1,2,4-triazol-1-yl]ethanol?
The IUPAC name of 2-[5-(azepan-1-ylmethyl)-3-[(3-chlorophenyl)methyl]-1,2,4-triazol-1-yl]ethanol (CID 131942011) is 2-[5-(azepan-1-ylmethyl)-3-[(3-chlorophenyl)methyl]-1,2,4-triazol-1-yl]ethanol.
What is the SMILES notation for 2-[5-(azepan-1-ylmethyl)-3-[(3-chlorophenyl)methyl]-1,2,4-triazol-1-yl]ethanol?
The canonical SMILES for 2-[5-(azepan-1-ylmethyl)-3-[(3-chlorophenyl)methyl]-1,2,4-triazol-1-yl]ethanol is OCCn1nc(Cc2cccc(Cl)c2)nc1CN1CCCCCC1.
What is the InChIKey of 2-[5-(azepan-1-ylmethyl)-3-[(3-chlorophenyl)methyl]-1,2,4-triazol-1-yl]ethanol?
The InChIKey is IFNWPUGACHZWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN4O/c19-16-7-5-6-15(12-16)13-17-20-18(23(21-17)10-11-24)14-22-8-3-1-2-4-9-22/h5-7,12,24H,1-4,8-11,13-14H2.
What are the key properties of 2-[5-(azepan-1-ylmethyl)-3-[(3-chlorophenyl)methyl]-1,2,4-triazol-1-yl]ethanol?
2-[5-(azepan-1-ylmethyl)-3-[(3-chlorophenyl)methyl]-1,2,4-triazol-1-yl]ethanol has a molecular weight of 348.88 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(azepan-1-ylmethyl)-3-[(3-chlorophenyl)methyl]-1,2,4-triazol-1-yl]ethanol is sourced from PubChem (CID 131942011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).