(2-chlorophenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone

C20H20ClN3O2 — CID 42729510

IUPAC(2-chlorophenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone
SMILESCc1ccccc1-c1nc(OCC(C)C)nn1C(=O)c1ccccc1Cl
InChIInChI=1S/C20H20ClN3O2/c1-13(2)12-26-20-22-18(15-9-5-4-8-14(15)3)24(23-20)19(25)16-10-6-7-11-17(16)21/h4-11,13H,12H2,1-3H3
InChIKeySRYJXWPUNCHNSG-UHFFFAOYSA-N
MW369.85 g/mol
LogP4.63
Rot. Bonds5

About (2-chlorophenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone

(2-chlorophenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone (PubChem CID 42729510) has the molecular formula C20H20ClN3O2 and a molecular weight of 369.85 g/mol. Its IUPAC name is (2-chlorophenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone
PubChem CID42729510
Molecular FormulaC20H20ClN3O2
Molecular Weight369.85 g/mol
Exact Mass369.12
IUPAC Name(2-chlorophenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone
SMILESCc1ccccc1-c1nc(OCC(C)C)nn1C(=O)c1ccccc1Cl
InChIInChI=1S/C20H20ClN3O2/c1-13(2)12-26-20-22-18(15-9-5-4-8-14(15)3)24(23-20)19(25)16-10-6-7-11-17(16)21/h4-11,13H,12H2,1-3H3
InChIKeySRYJXWPUNCHNSG-UHFFFAOYSA-N
XLogP4.63
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methoxyphenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone
CID 1061987
(4-fluorophenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone
CID 42729509
[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]-thiophen-2-ylmethanone
CID 42729512
(2S)-2-chloro-N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]propanamide
CID 1029331
[5-(2-chlorophenyl)-3-methoxy-1,2,4-triazol-1-yl]-naphthalen-1-ylmethanone
CID 1061681
N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]cyclobutanecarboxamide
CID 1029322
[3-butoxy-5-(2-fluorophenyl)-1,2,4-triazol-1-yl]-(2-methylphenyl)methanone
CID 42730038
(2-chlorophenyl)-[5-(3-chlorophenyl)-3-ethoxy-1,2,4-triazol-1-yl]methanone
CID 42730210
N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]-2-phenylacetamide
CID 1029301
2-chloro-N-[4-[5-(4-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 4073327
(2-bromophenyl)-[5-(4-tert-butylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone
CID 42729085
4-tert-butyl-N-[4-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]phenyl]benzamide
CID 42778467

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone?
The IUPAC name of (2-chlorophenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone (CID 42729510) is (2-chlorophenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone?
The canonical SMILES for (2-chlorophenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone is Cc1ccccc1-c1nc(OCC(C)C)nn1C(=O)c1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone?
The InChIKey is SRYJXWPUNCHNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2/c1-13(2)12-26-20-22-18(15-9-5-4-8-14(15)3)24(23-20)19(25)16-10-6-7-11-17(16)21/h4-11,13H,12H2,1-3H3.
What are the key properties of (2-chlorophenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone?
(2-chlorophenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone has a molecular weight of 369.85 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[5-(2-methylphenyl)-3-(2-methylpropoxy)-1,2,4-triazol-1-yl]methanone is sourced from PubChem (CID 42729510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).