1-[(3,4-dichlorophenyl)methyl]-N-[4-fluoro-3-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide

C18H15Cl2FN4O2 — CID 42603249

IUPAC1-[(3,4-dichlorophenyl)methyl]-N-[4-fluoro-3-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(F)c(CO)c2)nnn1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H15Cl2FN4O2/c1-10-17(18(27)22-13-3-5-16(21)12(7-13)9-26)23-24-25(10)8-11-2-4-14(19)15(20)6-11/h2-7,26H,8-9H2,1H3,(H,22,27)
InChIKeyWRZGAPNEAJSAOL-UHFFFAOYSA-N
MW409.25 g/mol
LogP3.83
Rot. Bonds5

About 1-[(3,4-dichlorophenyl)methyl]-N-[4-fluoro-3-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide

1-[(3,4-dichlorophenyl)methyl]-N-[4-fluoro-3-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide (PubChem CID 42603249) has the molecular formula C18H15Cl2FN4O2 and a molecular weight of 409.25 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-N-[4-fluoro-3-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-N-[4-fluoro-3-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide
PubChem CID42603249
Molecular FormulaC18H15Cl2FN4O2
Molecular Weight409.25 g/mol
Exact Mass408.06
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-N-[4-fluoro-3-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(F)c(CO)c2)nnn1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H15Cl2FN4O2/c1-10-17(18(27)22-13-3-5-16(21)12(7-13)9-26)23-24-25(10)8-11-2-4-14(19)15(20)6-11/h2-7,26H,8-9H2,1H3,(H,22,27)
InChIKeyWRZGAPNEAJSAOL-UHFFFAOYSA-N
XLogP3.83
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.25
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-N-[4-fluoro-3-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-N-[4-fluoro-3-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide (CID 42603249) is 1-[(3,4-dichlorophenyl)methyl]-N-[4-fluoro-3-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-N-[4-fluoro-3-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-N-[4-fluoro-3-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide is Cc1c(C(=O)Nc2ccc(F)c(CO)c2)nnn1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-N-[4-fluoro-3-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide?
The InChIKey is WRZGAPNEAJSAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2FN4O2/c1-10-17(18(27)22-13-3-5-16(21)12(7-13)9-26)23-24-25(10)8-11-2-4-14(19)15(20)6-11/h2-7,26H,8-9H2,1H3,(H,22,27).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-N-[4-fluoro-3-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide?
1-[(3,4-dichlorophenyl)methyl]-N-[4-fluoro-3-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide has a molecular weight of 409.25 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-N-[4-fluoro-3-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 42603249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).