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

C18H16Cl2N4O2 — CID 42603008

IUPAC1-[(3,4-dichlorophenyl)methyl]-N-[4-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(CO)cc2)nnn1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H16Cl2N4O2/c1-11-17(18(26)21-14-5-2-12(10-25)3-6-14)22-23-24(11)9-13-4-7-15(19)16(20)8-13/h2-8,25H,9-10H2,1H3,(H,21,26)
InChIKeyQQRGSFYTPBYCFD-UHFFFAOYSA-N
MW391.26 g/mol
LogP3.69
Rot. Bonds5

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

1-[(3,4-dichlorophenyl)methyl]-N-[4-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide (PubChem CID 42603008) has the molecular formula C18H16Cl2N4O2 and a molecular weight of 391.26 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-N-[4-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-N-[4-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide
PubChem CID42603008
Molecular FormulaC18H16Cl2N4O2
Molecular Weight391.26 g/mol
Exact Mass390.07
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-N-[4-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)Nc2ccc(CO)cc2)nnn1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H16Cl2N4O2/c1-11-17(18(26)21-14-5-2-12(10-25)3-6-14)22-23-24(11)9-13-4-7-15(19)16(20)8-13/h2-8,25H,9-10H2,1H3,(H,21,26)
InChIKeyQQRGSFYTPBYCFD-UHFFFAOYSA-N
XLogP3.69
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 ≤ 53.69
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-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-N-[4-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide (CID 42603008) is 1-[(3,4-dichlorophenyl)methyl]-N-[4-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-N-[4-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-N-[4-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide is Cc1c(C(=O)Nc2ccc(CO)cc2)nnn1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-N-[4-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide?
The InChIKey is QQRGSFYTPBYCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N4O2/c1-11-17(18(26)21-14-5-2-12(10-25)3-6-14)22-23-24(11)9-13-4-7-15(19)16(20)8-13/h2-8,25H,9-10H2,1H3,(H,21,26).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-N-[4-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide?
1-[(3,4-dichlorophenyl)methyl]-N-[4-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide has a molecular weight of 391.26 g/mol, XLogP of 3.69, 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-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 42603008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).