1-[(3,4-dichlorophenyl)methyl]-N-[3-(2-hydroxypropan-2-yl)phenyl]-5-methyltriazole-4-carboxamide

C20H20Cl2N4O2 — CID 42603359

IUPAC1-[(3,4-dichlorophenyl)methyl]-N-[3-(2-hydroxypropan-2-yl)phenyl]-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)Nc2cccc(C(C)(C)O)c2)nnn1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H20Cl2N4O2/c1-12-18(19(27)23-15-6-4-5-14(10-15)20(2,3)28)24-25-26(12)11-13-7-8-16(21)17(22)9-13/h4-10,28H,11H2,1-3H3,(H,23,27)
InChIKeyFUXTYYUOCZPALJ-UHFFFAOYSA-N
MW419.31 g/mol
LogP4.42
Rot. Bonds5

About 1-[(3,4-dichlorophenyl)methyl]-N-[3-(2-hydroxypropan-2-yl)phenyl]-5-methyltriazole-4-carboxamide

1-[(3,4-dichlorophenyl)methyl]-N-[3-(2-hydroxypropan-2-yl)phenyl]-5-methyltriazole-4-carboxamide (PubChem CID 42603359) has the molecular formula C20H20Cl2N4O2 and a molecular weight of 419.31 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-N-[3-(2-hydroxypropan-2-yl)phenyl]-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-N-[3-(2-hydroxypropan-2-yl)phenyl]-5-methyltriazole-4-carboxamide
PubChem CID42603359
Molecular FormulaC20H20Cl2N4O2
Molecular Weight419.31 g/mol
Exact Mass418.10
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-N-[3-(2-hydroxypropan-2-yl)phenyl]-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)Nc2cccc(C(C)(C)O)c2)nnn1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H20Cl2N4O2/c1-12-18(19(27)23-15-6-4-5-14(10-15)20(2,3)28)24-25-26(12)11-13-7-8-16(21)17(22)9-13/h4-10,28H,11H2,1-3H3,(H,23,27)
InChIKeyFUXTYYUOCZPALJ-UHFFFAOYSA-N
XLogP4.42
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.31
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3,4-dichlorophenyl)methyl]-N-[4-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide
CID 42603008
4-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]phthalic acid
CID 67381807
N-[2-chloro-5-(hydroxymethyl)phenyl]-1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carboxamide
CID 42603252
1-benzyl-N-[3-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide
CID 42603124
1-[(3,5-dichlorophenyl)methyl]-N-[3-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide
CID 42603167
methyl 3-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-5-(methylcarbamoyl)benzoate
CID 59583424
1-[(3,4-dichlorophenyl)methyl]-5-methyl-N-(4-methyl-1,3-thiazol-2-yl)triazole-4-carboxamide
CID 152532478
5-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-1,3,4-thiadiazole-2-carboxylic acid
CID 121267657
N-[4-chloro-3-[(dimethylamino)methyl]phenyl]-1-[(4-fluorophenyl)methyl]-5-methyltriazole-4-carboxamide
CID 166179759
2-[3-[[1-[(3,5-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]phenyl]propanoic acid
CID 135204877
4-[(1-benzyl-5-methyltriazole-4-carbonyl)amino]phthalic acid
CID 67381998
5-methyl-N-(3-morpholin-4-ylphenyl)-1-(pyridin-4-ylmethyl)triazole-4-carboxamide
CID 136541846

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-N-[3-(2-hydroxypropan-2-yl)phenyl]-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-N-[3-(2-hydroxypropan-2-yl)phenyl]-5-methyltriazole-4-carboxamide (CID 42603359) is 1-[(3,4-dichlorophenyl)methyl]-N-[3-(2-hydroxypropan-2-yl)phenyl]-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-N-[3-(2-hydroxypropan-2-yl)phenyl]-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-N-[3-(2-hydroxypropan-2-yl)phenyl]-5-methyltriazole-4-carboxamide is Cc1c(C(=O)Nc2cccc(C(C)(C)O)c2)nnn1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-N-[3-(2-hydroxypropan-2-yl)phenyl]-5-methyltriazole-4-carboxamide?
The InChIKey is FUXTYYUOCZPALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N4O2/c1-12-18(19(27)23-15-6-4-5-14(10-15)20(2,3)28)24-25-26(12)11-13-7-8-16(21)17(22)9-13/h4-10,28H,11H2,1-3H3,(H,23,27).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-N-[3-(2-hydroxypropan-2-yl)phenyl]-5-methyltriazole-4-carboxamide?
1-[(3,4-dichlorophenyl)methyl]-N-[3-(2-hydroxypropan-2-yl)phenyl]-5-methyltriazole-4-carboxamide has a molecular weight of 419.31 g/mol, XLogP of 4.42, 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-[3-(2-hydroxypropan-2-yl)phenyl]-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 42603359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).