N-(3-chloro-2-methylphenyl)-1-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide

C20H19Cl3N4O2 — CID 1486766

IUPACN-(3-chloro-2-methylphenyl)-1-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)c1nc(C)n(-c2cc(OC(C)C)c(Cl)cc2Cl)n1
InChIInChI=1S/C20H19Cl3N4O2/c1-10(2)29-18-9-17(14(22)8-15(18)23)27-12(4)24-19(26-27)20(28)25-16-7-5-6-13(21)11(16)3/h5-10H,1-4H3,(H,25,28)
InChIKeyIKLYFNRAFUCZMD-UHFFFAOYSA-N
MW453.76 g/mol
LogP5.88
Rot. Bonds5

About N-(3-chloro-2-methylphenyl)-1-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide

N-(3-chloro-2-methylphenyl)-1-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 1486766) has the molecular formula C20H19Cl3N4O2 and a molecular weight of 453.76 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-1-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-1-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide
PubChem CID1486766
Molecular FormulaC20H19Cl3N4O2
Molecular Weight453.76 g/mol
Exact Mass452.06
IUPAC NameN-(3-chloro-2-methylphenyl)-1-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCc1c(Cl)cccc1NC(=O)c1nc(C)n(-c2cc(OC(C)C)c(Cl)cc2Cl)n1
InChIInChI=1S/C20H19Cl3N4O2/c1-10(2)29-18-9-17(14(22)8-15(18)23)27-12(4)24-19(26-27)20(28)25-16-7-5-6-13(21)11(16)3/h5-10H,1-4H3,(H,25,28)
InChIKeyIKLYFNRAFUCZMD-UHFFFAOYSA-N
XLogP5.88
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.76
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-1-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-1-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide (CID 1486766) is N-(3-chloro-2-methylphenyl)-1-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-1-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-1-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide is Cc1c(Cl)cccc1NC(=O)c1nc(C)n(-c2cc(OC(C)C)c(Cl)cc2Cl)n1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-1-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The InChIKey is IKLYFNRAFUCZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl3N4O2/c1-10(2)29-18-9-17(14(22)8-15(18)23)27-12(4)24-19(26-27)20(28)25-16-7-5-6-13(21)11(16)3/h5-10H,1-4H3,(H,25,28).
What are the key properties of N-(3-chloro-2-methylphenyl)-1-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
N-(3-chloro-2-methylphenyl)-1-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 453.76 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-1-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 1486766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).