4-[5-[4-[(2-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-3-[(3,5-dichlorophenyl)methyl]triazol-4-yl]pyridine

C24H18Cl3N7 — CID 69155008

IUPAC4-[5-[4-[(2-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-3-[(3,5-dichlorophenyl)methyl]triazol-4-yl]pyridine
SMILESCc1nnc(-c2nnn(Cc3cc(Cl)cc(Cl)c3)c2-c2ccncc2)n1Cc1ccccc1Cl
InChIInChI=1S/C24H18Cl3N7/c1-15-29-31-24(33(15)14-18-4-2-3-5-21(18)27)22-23(17-6-8-28-9-7-17)34(32-30-22)13-16-10-19(25)12-20(26)11-16/h2-12H,13-14H2,1H3
InChIKeyKSGAKEMGEGZBRU-UHFFFAOYSA-N
MW510.82 g/mol
LogP5.96
Rot. Bonds6

About 4-[5-[4-[(2-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-3-[(3,5-dichlorophenyl)methyl]triazol-4-yl]pyridine

4-[5-[4-[(2-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-3-[(3,5-dichlorophenyl)methyl]triazol-4-yl]pyridine (PubChem CID 69155008) has the molecular formula C24H18Cl3N7 and a molecular weight of 510.82 g/mol. Its IUPAC name is 4-[5-[4-[(2-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-3-[(3,5-dichlorophenyl)methyl]triazol-4-yl]pyridine.

Molecular Properties

Compound Name4-[5-[4-[(2-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-3-[(3,5-dichlorophenyl)methyl]triazol-4-yl]pyridine
PubChem CID69155008
Molecular FormulaC24H18Cl3N7
Molecular Weight510.82 g/mol
Exact Mass509.07
IUPAC Name4-[5-[4-[(2-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-3-[(3,5-dichlorophenyl)methyl]triazol-4-yl]pyridine
SMILESCc1nnc(-c2nnn(Cc3cc(Cl)cc(Cl)c3)c2-c2ccncc2)n1Cc1ccccc1Cl
InChIInChI=1S/C24H18Cl3N7/c1-15-29-31-24(33(15)14-18-4-2-3-5-21(18)27)22-23(17-6-8-28-9-7-17)34(32-30-22)13-16-10-19(25)12-20(26)11-16/h2-12H,13-14H2,1H3
InChIKeyKSGAKEMGEGZBRU-UHFFFAOYSA-N
XLogP5.96
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.82
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[(2-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-3-[(3,5-dichlorophenyl)methyl]triazol-4-yl]pyridine?
The IUPAC name of 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) is 4-[5-[4-[(2-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-3-[(3,5-dichlorophenyl)methyl]triazol-4-yl]pyridine.
What is the SMILES notation for 4-[5-[4-[(2-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-3-[(3,5-dichlorophenyl)methyl]triazol-4-yl]pyridine?
The canonical SMILES for 4-[5-[4-[(2-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-3-[(3,5-dichlorophenyl)methyl]triazol-4-yl]pyridine is Cc1nnc(-c2nnn(Cc3cc(Cl)cc(Cl)c3)c2-c2ccncc2)n1Cc1ccccc1Cl.
What is the InChIKey of 4-[5-[4-[(2-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-3-[(3,5-dichlorophenyl)methyl]triazol-4-yl]pyridine?
The InChIKey is KSGAKEMGEGZBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl3N7/c1-15-29-31-24(33(15)14-18-4-2-3-5-21(18)27)22-23(17-6-8-28-9-7-17)34(32-30-22)13-16-10-19(25)12-20(26)11-16/h2-12H,13-14H2,1H3.
What are the key properties of 4-[5-[4-[(2-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-3-[(3,5-dichlorophenyl)methyl]triazol-4-yl]pyridine?
4-[5-[4-[(2-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-3-[(3,5-dichlorophenyl)methyl]triazol-4-yl]pyridine has a molecular weight of 510.82 g/mol, XLogP of 5.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[(2-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-3-[(3,5-dichlorophenyl)methyl]triazol-4-yl]pyridine is sourced from PubChem (CID 69155008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).