(2-chlorophenyl)-[2-[1-[(3,5-dimethylphenyl)methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]methanone

C28H22ClN5O — CID 69154495

IUPAC(2-chlorophenyl)-[2-[1-[(3,5-dimethylphenyl)methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]methanone
SMILESCc1cc(C)cc(Cn2nnc(-c3ncccc3C(=O)c3ccccc3Cl)c2-c2ccncc2)c1
InChIInChI=1S/C28H22ClN5O/c1-18-14-19(2)16-20(15-18)17-34-27(21-9-12-30-13-10-21)26(32-33-34)25-23(7-5-11-31-25)28(35)22-6-3-4-8-24(22)29/h3-16H,17H2,1-2H3
InChIKeyQEZLWHQGFBKHMK-UHFFFAOYSA-N
MW479.97 g/mol
LogP5.95
Rot. Bonds6

About (2-chlorophenyl)-[2-[1-[(3,5-dimethylphenyl)methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]methanone

(2-chlorophenyl)-[2-[1-[(3,5-dimethylphenyl)methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]methanone (PubChem CID 69154495) has the molecular formula C28H22ClN5O and a molecular weight of 479.97 g/mol. Its IUPAC name is (2-chlorophenyl)-[2-[1-[(3,5-dimethylphenyl)methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[2-[1-[(3,5-dimethylphenyl)methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]methanone
PubChem CID69154495
Molecular FormulaC28H22ClN5O
Molecular Weight479.97 g/mol
Exact Mass479.15
IUPAC Name(2-chlorophenyl)-[2-[1-[(3,5-dimethylphenyl)methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]methanone
SMILESCc1cc(C)cc(Cn2nnc(-c3ncccc3C(=O)c3ccccc3Cl)c2-c2ccncc2)c1
InChIInChI=1S/C28H22ClN5O/c1-18-14-19(2)16-20(15-18)17-34-27(21-9-12-30-13-10-21)26(32-33-34)25-23(7-5-11-31-25)28(35)22-6-3-4-8-24(22)29/h3-16H,17H2,1-2H3
InChIKeyQEZLWHQGFBKHMK-UHFFFAOYSA-N
XLogP5.95
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.97
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-chlorophenyl)-[2-[1-[(3,5-dichlorophenyl)methyl]-5-pyridin-3-yltriazol-4-yl]-3-pyridinyl]methanone
CID 69154508
[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone
CID 59644539
[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]-(2-methylphenyl)methanone
CID 87716347
[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyrimidin-5-yltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone
CID 87716231
[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(1-oxidopyridin-1-ium-4-yl)triazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone
CID 11534520
[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]phenyl]-(2-chlorophenyl)methanone
CID 59644536
[3-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-pyridin-3-yltriazol-4-yl]-1,2-oxazol-4-yl]-(2-chlorophenyl)methanone
CID 87716496
4-[5-[4-[(2-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-3-[(3,5-dichlorophenyl)methyl]triazol-4-yl]pyridine
CID 69155008
[4-amino-2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-methyltriazol-4-yl]-3-pyridinyl]-(2-chlorophenyl)methanone
CID 87716634
5-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-phenyltriazol-4-yl]-4-(2-chlorobenzoyl)-1,2-oxazole-3-carbaldehyde
CID 87705600
bis[2-(4-methylphenyl)-3-pyridinyl]methanone
CID 67746009
1-[(3-chlorophenyl)methyl]-5-pyridin-4-yltriazole-4-carboxylic acid
CID 56769041

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[2-[1-[(3,5-dimethylphenyl)methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]methanone?
The IUPAC name of (2-chlorophenyl)-[2-[1-[(3,5-dimethylphenyl)methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]methanone (CID 69154495) is (2-chlorophenyl)-[2-[1-[(3,5-dimethylphenyl)methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[2-[1-[(3,5-dimethylphenyl)methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]methanone?
The canonical SMILES for (2-chlorophenyl)-[2-[1-[(3,5-dimethylphenyl)methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]methanone is Cc1cc(C)cc(Cn2nnc(-c3ncccc3C(=O)c3ccccc3Cl)c2-c2ccncc2)c1.
What is the InChIKey of (2-chlorophenyl)-[2-[1-[(3,5-dimethylphenyl)methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]methanone?
The InChIKey is QEZLWHQGFBKHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN5O/c1-18-14-19(2)16-20(15-18)17-34-27(21-9-12-30-13-10-21)26(32-33-34)25-23(7-5-11-31-25)28(35)22-6-3-4-8-24(22)29/h3-16H,17H2,1-2H3.
What are the key properties of (2-chlorophenyl)-[2-[1-[(3,5-dimethylphenyl)methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]methanone?
(2-chlorophenyl)-[2-[1-[(3,5-dimethylphenyl)methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]methanone has a molecular weight of 479.97 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[2-[1-[(3,5-dimethylphenyl)methyl]-5-pyridin-4-yltriazol-4-yl]-3-pyridinyl]methanone is sourced from PubChem (CID 69154495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).