1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(2,4,6-trichlorophenyl)urea

C28H26Cl4N6O2 — CID 67522057

IUPAC1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(2,4,6-trichlorophenyl)urea
SMILESCOc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)Nc2c(Cl)cc(Cl)cc2Cl)C2CCCC2)cc1Cl
InChIInChI=1S/C28H26Cl4N6O2/c1-40-24-7-6-18(14-21(24)30)27-35-26(17-8-10-33-11-9-17)36-38(27)13-12-37(20-4-2-3-5-20)28(39)34-25-22(31)15-19(29)16-23(25)32/h6-11,14-16,20H,2-5,12-13H2,1H3,(H,34,39)
InChIKeyKGZXRRCAYXGKSQ-UHFFFAOYSA-N
MW620.37 g/mol
LogP8.11
Rot. Bonds8

About 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(2,4,6-trichlorophenyl)urea

1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(2,4,6-trichlorophenyl)urea (PubChem CID 67522057) has the molecular formula C28H26Cl4N6O2 and a molecular weight of 620.37 g/mol. Its IUPAC name is 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(2,4,6-trichlorophenyl)urea.

Molecular Properties

Compound Name1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(2,4,6-trichlorophenyl)urea
PubChem CID67522057
Molecular FormulaC28H26Cl4N6O2
Molecular Weight620.37 g/mol
Exact Mass618.09
IUPAC Name1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(2,4,6-trichlorophenyl)urea
SMILESCOc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)Nc2c(Cl)cc(Cl)cc2Cl)C2CCCC2)cc1Cl
InChIInChI=1S/C28H26Cl4N6O2/c1-40-24-7-6-18(14-21(24)30)27-35-26(17-8-10-33-11-9-17)36-38(27)13-12-37(20-4-2-3-5-20)28(39)34-25-22(31)15-19(29)16-23(25)32/h6-11,14-16,20H,2-5,12-13H2,1H3,(H,34,39)
InChIKeyKGZXRRCAYXGKSQ-UHFFFAOYSA-N
XLogP8.11
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.37
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(2,4,6-trichlorophenyl)urea with MolForge

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Related Compounds

1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-propylurea
CID 67521893
1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(4-iodophenyl)urea
CID 67521456
1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(2,5-dimethoxyphenyl)urea
CID 67521784
1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(3-fluorophenyl)urea
CID 67522019
1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(2-propan-2-ylphenyl)urea
CID 67521625
1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-3-(4-cyanophenyl)-1-cyclopentylurea
CID 67522217
N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-3,5-dimethylbenzamide
CID 67522028
N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-3-methoxy-4-methylbenzamide
CID 67521710
3-bromo-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-4-methoxybenzamide
CID 67522097
N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-5-oxopyrrolidine-2-carboxamide
CID 67521888
5-chloro-N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentylthiophene-2-carboxamide
CID 67521663
N-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-N-cyclopentyl-2-(4-methylsulfanylphenyl)acetamide
CID 67522121

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(2,4,6-trichlorophenyl)urea?
The IUPAC name of 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(2,4,6-trichlorophenyl)urea (CID 67522057) is 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(2,4,6-trichlorophenyl)urea.
What is the SMILES notation for 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(2,4,6-trichlorophenyl)urea?
The canonical SMILES for 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(2,4,6-trichlorophenyl)urea is COc1ccc(-c2nc(-c3ccncc3)nn2CCN(C(=O)Nc2c(Cl)cc(Cl)cc2Cl)C2CCCC2)cc1Cl.
What is the InChIKey of 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(2,4,6-trichlorophenyl)urea?
The InChIKey is KGZXRRCAYXGKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl4N6O2/c1-40-24-7-6-18(14-21(24)30)27-35-26(17-8-10-33-11-9-17)36-38(27)13-12-37(20-4-2-3-5-20)28(39)34-25-22(31)15-19(29)16-23(25)32/h6-11,14-16,20H,2-5,12-13H2,1H3,(H,34,39).
What are the key properties of 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(2,4,6-trichlorophenyl)urea?
1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(2,4,6-trichlorophenyl)urea has a molecular weight of 620.37 g/mol, XLogP of 8.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-(3-chloro-4-methoxyphenyl)-3-pyridin-4-yl-1,2,4-triazol-1-yl]ethyl]-1-cyclopentyl-3-(2,4,6-trichlorophenyl)urea is sourced from PubChem (CID 67522057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).