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

C18H16Cl2N4O2 — CID 42603167

IUPAC1-[(3,5-dichlorophenyl)methyl]-N-[3-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)Nc2cccc(CO)c2)nnn1Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H16Cl2N4O2/c1-11-17(18(26)21-16-4-2-3-12(7-16)10-25)22-23-24(11)9-13-5-14(19)8-15(20)6-13/h2-8,25H,9-10H2,1H3,(H,21,26)
InChIKeyALVDRYPLHIZKQH-UHFFFAOYSA-N
MW391.26 g/mol
LogP3.69
Rot. Bonds5

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

1-[(3,5-dichlorophenyl)methyl]-N-[3-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide (PubChem CID 42603167) has the molecular formula C18H16Cl2N4O2 and a molecular weight of 391.26 g/mol. Its IUPAC name is 1-[(3,5-dichlorophenyl)methyl]-N-[3-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3,5-dichlorophenyl)methyl]-N-[3-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide
PubChem CID42603167
Molecular FormulaC18H16Cl2N4O2
Molecular Weight391.26 g/mol
Exact Mass390.07
IUPAC Name1-[(3,5-dichlorophenyl)methyl]-N-[3-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)Nc2cccc(CO)c2)nnn1Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H16Cl2N4O2/c1-11-17(18(26)21-16-4-2-3-12(7-16)10-25)22-23-24(11)9-13-5-14(19)8-15(20)6-13/h2-8,25H,9-10H2,1H3,(H,21,26)
InChIKeyALVDRYPLHIZKQH-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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Related Compounds

1-benzyl-N-[3-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide
CID 42603124
2-[3-[[1-[(3,5-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]phenyl]propanoic acid
CID 135204877
1-[(3,4-dichlorophenyl)methyl]-N-[4-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide
CID 42603008
4-[(1-benzyl-5-methyltriazole-4-carbonyl)amino]phthalic acid
CID 67381998
N-[2-chloro-5-(hydroxymethyl)phenyl]-1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carboxamide
CID 42603252
1-[(3,4-dichlorophenyl)methyl]-N-[3-(2-hydroxypropan-2-yl)phenyl]-5-methyltriazole-4-carboxamide
CID 42603359
3,5-dichloro-N-[3-(hydroxymethyl)phenyl]benzamide
CID 60629922
5-methyl-N-(3-morpholin-4-ylphenyl)-1-(pyridin-4-ylmethyl)triazole-4-carboxamide
CID 136541846
methyl 1-[(3-chlorophenyl)methyl]-5-methyltriazole-4-carboxylate
CID 59583410
1-benzyl-5-methyl-N-(4-phenylmethoxyphenyl)triazole-4-carboxamide
CID 42602961
4-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]phthalic acid
CID 67381807
5-amino-1-[(3-chlorophenyl)methyl]-N-(3-methylsulfanylphenyl)triazole-4-carboxamide
CID 7386065

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dichlorophenyl)methyl]-N-[3-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-[(3,5-dichlorophenyl)methyl]-N-[3-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide (CID 42603167) is 1-[(3,5-dichlorophenyl)methyl]-N-[3-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[(3,5-dichlorophenyl)methyl]-N-[3-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[(3,5-dichlorophenyl)methyl]-N-[3-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide is Cc1c(C(=O)Nc2cccc(CO)c2)nnn1Cc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-[(3,5-dichlorophenyl)methyl]-N-[3-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide?
The InChIKey is ALVDRYPLHIZKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N4O2/c1-11-17(18(26)21-16-4-2-3-12(7-16)10-25)22-23-24(11)9-13-5-14(19)8-15(20)6-13/h2-8,25H,9-10H2,1H3,(H,21,26).
What are the key properties of 1-[(3,5-dichlorophenyl)methyl]-N-[3-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide?
1-[(3,5-dichlorophenyl)methyl]-N-[3-(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-[(3,5-dichlorophenyl)methyl]-N-[3-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 42603167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).