1-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-5-methyl-3-N,3-N-bis(2-methylpropyl)benzene-1,3-dicarboxamide

C26H32ClN5O2 — CID 53326296

IUPAC1-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-5-methyl-3-N,3-N-bis(2-methylpropyl)benzene-1,3-dicarboxamide
SMILESCc1cc(C(=O)NCc2cc(Cl)ccc2-n2cncn2)cc(C(=O)N(CC(C)C)CC(C)C)c1
InChIInChI=1S/C26H32ClN5O2/c1-17(2)13-31(14-18(3)4)26(34)21-9-19(5)8-20(10-21)25(33)29-12-22-11-23(27)6-7-24(22)32-16-28-15-30-32/h6-11,15-18H,12-14H2,1-5H3,(H,29,33)
InChIKeyXHTYFIWUHWKHHP-UHFFFAOYSA-N
MW482.03 g/mol
LogP4.91
Rot. Bonds9

About 1-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-5-methyl-3-N,3-N-bis(2-methylpropyl)benzene-1,3-dicarboxamide

1-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-5-methyl-3-N,3-N-bis(2-methylpropyl)benzene-1,3-dicarboxamide (PubChem CID 53326296) has the molecular formula C26H32ClN5O2 and a molecular weight of 482.03 g/mol. Its IUPAC name is 1-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-5-methyl-3-N,3-N-bis(2-methylpropyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-5-methyl-3-N,3-N-bis(2-methylpropyl)benzene-1,3-dicarboxamide
PubChem CID53326296
Molecular FormulaC26H32ClN5O2
Molecular Weight482.03 g/mol
Exact Mass481.22
IUPAC Name1-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-5-methyl-3-N,3-N-bis(2-methylpropyl)benzene-1,3-dicarboxamide
SMILESCc1cc(C(=O)NCc2cc(Cl)ccc2-n2cncn2)cc(C(=O)N(CC(C)C)CC(C)C)c1
InChIInChI=1S/C26H32ClN5O2/c1-17(2)13-31(14-18(3)4)26(34)21-9-19(5)8-20(10-21)25(33)29-12-22-11-23(27)6-7-24(22)32-16-28-15-30-32/h6-11,15-18H,12-14H2,1-5H3,(H,29,33)
InChIKeyXHTYFIWUHWKHHP-UHFFFAOYSA-N
XLogP4.91
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.03
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-5-methyl-3-N,3-N-bis(2-methylpropyl)benzene-1,3-dicarboxamide with MolForge

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Related Compounds

N1-(5-chloro-2-(1H-tetrazol-1-yl)benzyl)-N3,N3-diisobutyl-5-methylisophthalamide
CID 51003506
N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[cyclohexyl(methylsulfonyl)amino]-5-methylbenzamide
CID 53326298
4-[[(2S)-2-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]benzamide
CID 25166807
2-chloro-N-(2,4-dimethylphenyl)-5-(1,2,4-triazol-4-yl)benzamide
CID 834482
2-[(S)-1-((R)-2-Amino-3-phenyl-propionyl)-pyrrolidin-2-yl]-N-(5-chloro-2-[1,2,4]triazol-1-yl-benzyl)-acetamide
CID 44332934
N-[[5-chloro-2-(tetrazol-1-yl)phenyl]methyl]-3-[cyclopentyl(methylsulfonyl)amino]-5-methylbenzamide
CID 53317109
N1-(2-(1H-tetrazol-1-yl)benzyl)-N3,N3-diisobutyl-5-methylisophthalamide
CID 53321024
N-(5-chloro-2-(1H-tetrazol-1-yl)benzyl)-3-(4-isobutylpiperidin-3-yl)-5-methylbenzamide
CID 53323725
N-(5-chloro-2-(1H-tetrazol-1-yl)benzyl)-3-(N-cyclohexylacetamido)-5-methylbenzamide
CID 53323726
N-(5-chloro-2-(1H-tetrazol-1-yl)benzyl)-3-(cyclohexylamino)-5-methylbenzamide
CID 53324132
3-((2-aminoethyl)(cyclohexyl)amino)-N-(5-chloro-2-(1H-tetrazol-1-yl)benzyl)-5-methylbenzamide
CID 53325004
N-(4-chloro-2-fluorophenyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 9267240

Frequently Asked Questions

What is the IUPAC name of 1-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-5-methyl-3-N,3-N-bis(2-methylpropyl)benzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-5-methyl-3-N,3-N-bis(2-methylpropyl)benzene-1,3-dicarboxamide (CID 53326296) is 1-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-5-methyl-3-N,3-N-bis(2-methylpropyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-5-methyl-3-N,3-N-bis(2-methylpropyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-5-methyl-3-N,3-N-bis(2-methylpropyl)benzene-1,3-dicarboxamide is Cc1cc(C(=O)NCc2cc(Cl)ccc2-n2cncn2)cc(C(=O)N(CC(C)C)CC(C)C)c1.
What is the InChIKey of 1-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-5-methyl-3-N,3-N-bis(2-methylpropyl)benzene-1,3-dicarboxamide?
The InChIKey is XHTYFIWUHWKHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN5O2/c1-17(2)13-31(14-18(3)4)26(34)21-9-19(5)8-20(10-21)25(33)29-12-22-11-23(27)6-7-24(22)32-16-28-15-30-32/h6-11,15-18H,12-14H2,1-5H3,(H,29,33).
What are the key properties of 1-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-5-methyl-3-N,3-N-bis(2-methylpropyl)benzene-1,3-dicarboxamide?
1-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-5-methyl-3-N,3-N-bis(2-methylpropyl)benzene-1,3-dicarboxamide has a molecular weight of 482.03 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-5-methyl-3-N,3-N-bis(2-methylpropyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 53326296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).