(4-chlorophenyl)-[4-[4-(5,6-diphenyl-1,2,4-triazin-3-yl)triazol-1-yl]piperidin-1-yl]methanone

C29H24ClN7O — CID 46191520

IUPAC(4-chlorophenyl)-[4-[4-(5,6-diphenyl-1,2,4-triazin-3-yl)triazol-1-yl]piperidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCC(n2cc(-c3nnc(-c4ccccc4)c(-c4ccccc4)n3)nn2)CC1
InChIInChI=1S/C29H24ClN7O/c30-23-13-11-22(12-14-23)29(38)36-17-15-24(16-18-36)37-19-25(32-35-37)28-31-26(20-7-3-1-4-8-20)27(33-34-28)21-9-5-2-6-10-21/h1-14,19,24H,15-18H2
InChIKeyLXGXOZLQPWEOSK-UHFFFAOYSA-N
MW522.01 g/mol
LogP5.59
Rot. Bonds5

About (4-chlorophenyl)-[4-[4-(5,6-diphenyl-1,2,4-triazin-3-yl)triazol-1-yl]piperidin-1-yl]methanone

(4-chlorophenyl)-[4-[4-(5,6-diphenyl-1,2,4-triazin-3-yl)triazol-1-yl]piperidin-1-yl]methanone (PubChem CID 46191520) has the molecular formula C29H24ClN7O and a molecular weight of 522.01 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-[4-(5,6-diphenyl-1,2,4-triazin-3-yl)triazol-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[4-[4-(5,6-diphenyl-1,2,4-triazin-3-yl)triazol-1-yl]piperidin-1-yl]methanone
PubChem CID46191520
Molecular FormulaC29H24ClN7O
Molecular Weight522.01 g/mol
Exact Mass521.17
IUPAC Name(4-chlorophenyl)-[4-[4-(5,6-diphenyl-1,2,4-triazin-3-yl)triazol-1-yl]piperidin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCC(n2cc(-c3nnc(-c4ccccc4)c(-c4ccccc4)n3)nn2)CC1
InChIInChI=1S/C29H24ClN7O/c30-23-13-11-22(12-14-23)29(38)36-17-15-24(16-18-36)37-19-25(32-35-37)28-31-26(20-7-3-1-4-8-20)27(33-34-28)21-9-5-2-6-10-21/h1-14,19,24H,15-18H2
InChIKeyLXGXOZLQPWEOSK-UHFFFAOYSA-N
XLogP5.59
TPSA89.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.01
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4-methoxyphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121149874
N-(4-chlorophenyl)-3-(4-phenyltriazol-1-yl)pyrrolidine-1-carboxamide
CID 121150131
naphthalen-2-yl-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150080
N-hydroxy-1-[1-(4-phenylbenzoyl)piperidin-4-yl]triazole-4-carboxamide
CID 171348403
(4-tert-butylphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150086
(3-chlorophenyl)-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757574
1-[4-[4-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]triazol-1-yl]piperidin-1-yl]propan-1-one
CID 52915117
N-benzoyl-4-(4-phenyltriazol-1-yl)piperidine-1-carboxamide
CID 31134393
[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 86264894
[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 86264897
furan-3-yl-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757540
(3-methylphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150088

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[4-[4-(5,6-diphenyl-1,2,4-triazin-3-yl)triazol-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[4-[4-(5,6-diphenyl-1,2,4-triazin-3-yl)triazol-1-yl]piperidin-1-yl]methanone (CID 46191520) is (4-chlorophenyl)-[4-[4-(5,6-diphenyl-1,2,4-triazin-3-yl)triazol-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[4-[4-(5,6-diphenyl-1,2,4-triazin-3-yl)triazol-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[4-[4-(5,6-diphenyl-1,2,4-triazin-3-yl)triazol-1-yl]piperidin-1-yl]methanone is O=C(c1ccc(Cl)cc1)N1CCC(n2cc(-c3nnc(-c4ccccc4)c(-c4ccccc4)n3)nn2)CC1.
What is the InChIKey of (4-chlorophenyl)-[4-[4-(5,6-diphenyl-1,2,4-triazin-3-yl)triazol-1-yl]piperidin-1-yl]methanone?
The InChIKey is LXGXOZLQPWEOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN7O/c30-23-13-11-22(12-14-23)29(38)36-17-15-24(16-18-36)37-19-25(32-35-37)28-31-26(20-7-3-1-4-8-20)27(33-34-28)21-9-5-2-6-10-21/h1-14,19,24H,15-18H2.
What are the key properties of (4-chlorophenyl)-[4-[4-(5,6-diphenyl-1,2,4-triazin-3-yl)triazol-1-yl]piperidin-1-yl]methanone?
(4-chlorophenyl)-[4-[4-(5,6-diphenyl-1,2,4-triazin-3-yl)triazol-1-yl]piperidin-1-yl]methanone has a molecular weight of 522.01 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[4-[4-(5,6-diphenyl-1,2,4-triazin-3-yl)triazol-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 46191520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).