1-[2-chloro-4-(1,2,4-triazol-4-yl)phenyl]-4-methylpiperidine

C14H17ClN4 — CID 50896084

IUPAC1-[2-chloro-4-(1,2,4-triazol-4-yl)phenyl]-4-methylpiperidine
SMILESCC1CCN(c2ccc(-n3cnnc3)cc2Cl)CC1
InChIInChI=1S/C14H17ClN4/c1-11-4-6-18(7-5-11)14-3-2-12(8-13(14)15)19-9-16-17-10-19/h2-3,8-11H,4-7H2,1H3
InChIKeyQTYCEBUZUWNTCR-UHFFFAOYSA-N
MW276.77 g/mol
LogP3.16
Rot. Bonds2

About 1-[2-chloro-4-(1,2,4-triazol-4-yl)phenyl]-4-methylpiperidine

1-[2-chloro-4-(1,2,4-triazol-4-yl)phenyl]-4-methylpiperidine (PubChem CID 50896084) has the molecular formula C14H17ClN4 and a molecular weight of 276.77 g/mol. Its IUPAC name is 1-[2-chloro-4-(1,2,4-triazol-4-yl)phenyl]-4-methylpiperidine.

Molecular Properties

Compound Name1-[2-chloro-4-(1,2,4-triazol-4-yl)phenyl]-4-methylpiperidine
PubChem CID50896084
Molecular FormulaC14H17ClN4
Molecular Weight276.77 g/mol
Exact Mass276.11
IUPAC Name1-[2-chloro-4-(1,2,4-triazol-4-yl)phenyl]-4-methylpiperidine
SMILESCC1CCN(c2ccc(-n3cnnc3)cc2Cl)CC1
InChIInChI=1S/C14H17ClN4/c1-11-4-6-18(7-5-11)14-3-2-12(8-13(14)15)19-9-16-17-10-19/h2-3,8-11H,4-7H2,1H3
InChIKeyQTYCEBUZUWNTCR-UHFFFAOYSA-N
XLogP3.16
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-4-(1,2,4-triazol-4-yl)benzamide
CID 110244400
[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]methanol
CID 81152536
[4-[2-chloro-4-(1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 50879793
3-chloro-4-(4-methylpiperidin-1-yl)benzenecarboximidamide
CID 63088218
1-[3-chloro-4-(4-methylazepan-1-yl)phenyl]ethanamine
CID 63623731
4-chloro-1-N-methyl-5-(4-methylpiperidin-1-yl)benzene-1,2-diamine
CID 89275971
N-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]butanamide
CID 17102767
1-[3-chloro-4-(4-methylazepan-1-yl)phenyl]-N-methylmethanamine
CID 81149690
4,6-dichloro-2-(4-methylpiperidin-1-yl)pyrimidine
CID 25474747
1-(3,5-dichlorophenyl)-4-methylpiperidine
CID 157277314
1-[2-chloro-4-(chloromethyl)phenyl]-3-methylpyrrolidine
CID 81151434
(4S,5S)-5-(4-bromothiophen-2-yl)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
CID 100516497

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(1,2,4-triazol-4-yl)phenyl]-4-methylpiperidine?
The IUPAC name of 1-[2-chloro-4-(1,2,4-triazol-4-yl)phenyl]-4-methylpiperidine (CID 50896084) is 1-[2-chloro-4-(1,2,4-triazol-4-yl)phenyl]-4-methylpiperidine.
What is the SMILES notation for 1-[2-chloro-4-(1,2,4-triazol-4-yl)phenyl]-4-methylpiperidine?
The canonical SMILES for 1-[2-chloro-4-(1,2,4-triazol-4-yl)phenyl]-4-methylpiperidine is CC1CCN(c2ccc(-n3cnnc3)cc2Cl)CC1.
What is the InChIKey of 1-[2-chloro-4-(1,2,4-triazol-4-yl)phenyl]-4-methylpiperidine?
The InChIKey is QTYCEBUZUWNTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4/c1-11-4-6-18(7-5-11)14-3-2-12(8-13(14)15)19-9-16-17-10-19/h2-3,8-11H,4-7H2,1H3.
What are the key properties of 1-[2-chloro-4-(1,2,4-triazol-4-yl)phenyl]-4-methylpiperidine?
1-[2-chloro-4-(1,2,4-triazol-4-yl)phenyl]-4-methylpiperidine has a molecular weight of 276.77 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(1,2,4-triazol-4-yl)phenyl]-4-methylpiperidine is sourced from PubChem (CID 50896084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).