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

C19H16Cl4N4O2 — CID 3743611

IUPACN-(2,5-dichlorophenyl)-1-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)Nc2cc(Cl)ccc2Cl)nn1-c1cc(OC(C)C)c(Cl)cc1Cl
InChIInChI=1S/C19H16Cl4N4O2/c1-9(2)29-17-8-16(13(22)7-14(17)23)27-10(3)24-18(26-27)19(28)25-15-6-11(20)4-5-12(15)21/h4-9H,1-3H3,(H,25,28)
InChIKeyXYDASTUTCRHDOM-UHFFFAOYSA-N
MW474.18 g/mol
LogP6.23
Rot. Bonds5

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

N-(2,5-dichlorophenyl)-1-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 3743611) has the molecular formula C19H16Cl4N4O2 and a molecular weight of 474.18 g/mol. Its IUPAC name is N-(2,5-dichlorophenyl)-1-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(2,5-dichlorophenyl)-1-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide
PubChem CID3743611
Molecular FormulaC19H16Cl4N4O2
Molecular Weight474.18 g/mol
Exact Mass472.00
IUPAC NameN-(2,5-dichlorophenyl)-1-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)Nc2cc(Cl)ccc2Cl)nn1-c1cc(OC(C)C)c(Cl)cc1Cl
InChIInChI=1S/C19H16Cl4N4O2/c1-9(2)29-17-8-16(13(22)7-14(17)23)27-10(3)24-18(26-27)19(28)25-15-6-11(20)4-5-12(15)21/h4-9H,1-3H3,(H,25,28)
InChIKeyXYDASTUTCRHDOM-UHFFFAOYSA-N
XLogP6.23
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.18
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dichlorophenyl)-1-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(2,5-dichlorophenyl)-1-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide (CID 3743611) is N-(2,5-dichlorophenyl)-1-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(2,5-dichlorophenyl)-1-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(2,5-dichlorophenyl)-1-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide is Cc1nc(C(=O)Nc2cc(Cl)ccc2Cl)nn1-c1cc(OC(C)C)c(Cl)cc1Cl.
What is the InChIKey of N-(2,5-dichlorophenyl)-1-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The InChIKey is XYDASTUTCRHDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl4N4O2/c1-9(2)29-17-8-16(13(22)7-14(17)23)27-10(3)24-18(26-27)19(28)25-15-6-11(20)4-5-12(15)21/h4-9H,1-3H3,(H,25,28).
What are the key properties of N-(2,5-dichlorophenyl)-1-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
N-(2,5-dichlorophenyl)-1-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 474.18 g/mol, XLogP of 6.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dichlorophenyl)-1-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 3743611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).