1-(3,5-dichloro-4-hydroxyphenyl)-N-[(3-ethylphenyl)methyl]-1,2,4-triazole-3-carboxamide

C18H16Cl2N4O2 — CID 90791255

IUPAC1-(3,5-dichloro-4-hydroxyphenyl)-N-[(3-ethylphenyl)methyl]-1,2,4-triazole-3-carboxamide
SMILESCCc1cccc(CNC(=O)c2ncn(-c3cc(Cl)c(O)c(Cl)c3)n2)c1
InChIInChI=1S/C18H16Cl2N4O2/c1-2-11-4-3-5-12(6-11)9-21-18(26)17-22-10-24(23-17)13-7-14(19)16(25)15(20)8-13/h3-8,10,25H,2,9H2,1H3,(H,21,26)
InChIKeyUBMFFSNFOVKYLW-UHFFFAOYSA-N
MW391.26 g/mol
LogP3.77
Rot. Bonds5

About 1-(3,5-dichloro-4-hydroxyphenyl)-N-[(3-ethylphenyl)methyl]-1,2,4-triazole-3-carboxamide

1-(3,5-dichloro-4-hydroxyphenyl)-N-[(3-ethylphenyl)methyl]-1,2,4-triazole-3-carboxamide (PubChem CID 90791255) has the molecular formula C18H16Cl2N4O2 and a molecular weight of 391.26 g/mol. Its IUPAC name is 1-(3,5-dichloro-4-hydroxyphenyl)-N-[(3-ethylphenyl)methyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(3,5-dichloro-4-hydroxyphenyl)-N-[(3-ethylphenyl)methyl]-1,2,4-triazole-3-carboxamide
PubChem CID90791255
Molecular FormulaC18H16Cl2N4O2
Molecular Weight391.26 g/mol
Exact Mass390.07
IUPAC Name1-(3,5-dichloro-4-hydroxyphenyl)-N-[(3-ethylphenyl)methyl]-1,2,4-triazole-3-carboxamide
SMILESCCc1cccc(CNC(=O)c2ncn(-c3cc(Cl)c(O)c(Cl)c3)n2)c1
InChIInChI=1S/C18H16Cl2N4O2/c1-2-11-4-3-5-12(6-11)9-21-18(26)17-22-10-24(23-17)13-7-14(19)16(25)15(20)8-13/h3-8,10,25H,2,9H2,1H3,(H,21,26)
InChIKeyUBMFFSNFOVKYLW-UHFFFAOYSA-N
XLogP3.77
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.26
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichloro-4-hydroxyphenyl)-N-[(3-ethylphenyl)methyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(3,5-dichloro-4-hydroxyphenyl)-N-[(3-ethylphenyl)methyl]-1,2,4-triazole-3-carboxamide (CID 90791255) is 1-(3,5-dichloro-4-hydroxyphenyl)-N-[(3-ethylphenyl)methyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(3,5-dichloro-4-hydroxyphenyl)-N-[(3-ethylphenyl)methyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(3,5-dichloro-4-hydroxyphenyl)-N-[(3-ethylphenyl)methyl]-1,2,4-triazole-3-carboxamide is CCc1cccc(CNC(=O)c2ncn(-c3cc(Cl)c(O)c(Cl)c3)n2)c1.
What is the InChIKey of 1-(3,5-dichloro-4-hydroxyphenyl)-N-[(3-ethylphenyl)methyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is UBMFFSNFOVKYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N4O2/c1-2-11-4-3-5-12(6-11)9-21-18(26)17-22-10-24(23-17)13-7-14(19)16(25)15(20)8-13/h3-8,10,25H,2,9H2,1H3,(H,21,26).
What are the key properties of 1-(3,5-dichloro-4-hydroxyphenyl)-N-[(3-ethylphenyl)methyl]-1,2,4-triazole-3-carboxamide?
1-(3,5-dichloro-4-hydroxyphenyl)-N-[(3-ethylphenyl)methyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 391.26 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichloro-4-hydroxyphenyl)-N-[(3-ethylphenyl)methyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 90791255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).