1-[(3-chloro-4-methoxyphenyl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine

C16H21ClN4O — CID 74241223

IUPAC1-[(3-chloro-4-methoxyphenyl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine
SMILESCOc1ccc(CN2CCC(c3nncn3C)CC2)cc1Cl
InChIInChI=1S/C16H21ClN4O/c1-20-11-18-19-16(20)13-5-7-21(8-6-13)10-12-3-4-15(22-2)14(17)9-12/h3-4,9,11,13H,5-8,10H2,1-2H3
InChIKeyQWGNBEJFDBRDFI-UHFFFAOYSA-N
MW320.82 g/mol
LogP2.86
Rot. Bonds4

About 1-[(3-chloro-4-methoxyphenyl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine

1-[(3-chloro-4-methoxyphenyl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine (PubChem CID 74241223) has the molecular formula C16H21ClN4O and a molecular weight of 320.82 g/mol. Its IUPAC name is 1-[(3-chloro-4-methoxyphenyl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine.

Molecular Properties

Compound Name1-[(3-chloro-4-methoxyphenyl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine
PubChem CID74241223
Molecular FormulaC16H21ClN4O
Molecular Weight320.82 g/mol
Exact Mass320.14
IUPAC Name1-[(3-chloro-4-methoxyphenyl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine
SMILESCOc1ccc(CN2CCC(c3nncn3C)CC2)cc1Cl
InChIInChI=1S/C16H21ClN4O/c1-20-11-18-19-16(20)13-5-7-21(8-6-13)10-12-3-4-15(22-2)14(17)9-12/h3-4,9,11,13H,5-8,10H2,1-2H3
InChIKeyQWGNBEJFDBRDFI-UHFFFAOYSA-N
XLogP2.86
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methoxyphenyl)-5-[[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methyl]pyrimidine
CID 74250827
1-[(3,4-dimethoxyphenyl)methyl]-3-(4-ethyl-1,2,4-triazol-3-yl)piperidine
CID 136519607
1-[(3-chloro-4-methoxyphenyl)methyl]-3-methylpiperazine
CID 65419171
2-[1-[(3-chloro-4-methoxyphenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728671
1-[(3,4-dichlorophenyl)methyl]-4-methylpiperidine
CID 22197662
2-chloro-4-[[4-(2-methoxyphenoxy)piperidin-1-yl]methyl]phenol
CID 56883892
3-[1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]piperidin-4-yl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine
CID 120825879
5-chloro-2-[[4-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]phenyl]methyl]isoindole-1,3-dione
CID 23108975
1-[(3-bromo-4-methoxyphenyl)methyl]-4-chloropiperidine
CID 63389605
4-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-1-methylpyridin-2-one
CID 138378268
1-[(3-chloro-4-methoxyphenyl)methyl]-3,3-dimethylpiperazine
CID 82305327
4-(3-chloro-4-methoxyphenyl)-1-methylpiperidine
CID 156561113

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-methoxyphenyl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine?
The IUPAC name of 1-[(3-chloro-4-methoxyphenyl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine (CID 74241223) is 1-[(3-chloro-4-methoxyphenyl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine.
What is the SMILES notation for 1-[(3-chloro-4-methoxyphenyl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine?
The canonical SMILES for 1-[(3-chloro-4-methoxyphenyl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine is COc1ccc(CN2CCC(c3nncn3C)CC2)cc1Cl.
What is the InChIKey of 1-[(3-chloro-4-methoxyphenyl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine?
The InChIKey is QWGNBEJFDBRDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O/c1-20-11-18-19-16(20)13-5-7-21(8-6-13)10-12-3-4-15(22-2)14(17)9-12/h3-4,9,11,13H,5-8,10H2,1-2H3.
What are the key properties of 1-[(3-chloro-4-methoxyphenyl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine?
1-[(3-chloro-4-methoxyphenyl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine has a molecular weight of 320.82 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-methoxyphenyl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine is sourced from PubChem (CID 74241223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).