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

C19H17Cl3N4O2 — CID 1486777

IUPACN-(3-chlorophenyl)-1-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)Nc2cccc(Cl)c2)nn1-c1cc(OC(C)C)c(Cl)cc1Cl
InChIInChI=1S/C19H17Cl3N4O2/c1-10(2)28-17-9-16(14(21)8-15(17)22)26-11(3)23-18(25-26)19(27)24-13-6-4-5-12(20)7-13/h4-10H,1-3H3,(H,24,27)
InChIKeyFBNNZKGOMDHCRN-UHFFFAOYSA-N
MW439.73 g/mol
LogP5.58
Rot. Bonds5

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

N-(3-chlorophenyl)-1-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 1486777) has the molecular formula C19H17Cl3N4O2 and a molecular weight of 439.73 g/mol. Its IUPAC name is N-(3-chlorophenyl)-1-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-1-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide
PubChem CID1486777
Molecular FormulaC19H17Cl3N4O2
Molecular Weight439.73 g/mol
Exact Mass438.04
IUPAC NameN-(3-chlorophenyl)-1-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)Nc2cccc(Cl)c2)nn1-c1cc(OC(C)C)c(Cl)cc1Cl
InChIInChI=1S/C19H17Cl3N4O2/c1-10(2)28-17-9-16(14(21)8-15(17)22)26-11(3)23-18(25-26)19(27)24-13-6-4-5-12(20)7-13/h4-10H,1-3H3,(H,24,27)
InChIKeyFBNNZKGOMDHCRN-UHFFFAOYSA-N
XLogP5.58
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.73
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-1-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-1-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide (CID 1486777) is N-(3-chlorophenyl)-1-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-1-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-1-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide is Cc1nc(C(=O)Nc2cccc(Cl)c2)nn1-c1cc(OC(C)C)c(Cl)cc1Cl.
What is the InChIKey of N-(3-chlorophenyl)-1-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The InChIKey is FBNNZKGOMDHCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl3N4O2/c1-10(2)28-17-9-16(14(21)8-15(17)22)26-11(3)23-18(25-26)19(27)24-13-6-4-5-12(20)7-13/h4-10H,1-3H3,(H,24,27).
What are the key properties of N-(3-chlorophenyl)-1-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
N-(3-chlorophenyl)-1-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 439.73 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-1-(2,4-dichloro-5-propan-2-yloxyphenyl)-5-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 1486777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).