2-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide

C25H25Cl2N5O2S — CID 42768674

IUPAC2-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide
SMILESCC(C)CCNC(=O)c1coc(CSc2nnc(Cc3ccccc3)n2-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C25H25Cl2N5O2S/c1-16(2)10-11-28-24(33)21-14-34-23(29-21)15-35-25-31-30-22(12-17-6-4-3-5-7-17)32(25)18-8-9-19(26)20(27)13-18/h3-9,13-14,16H,10-12,15H2,1-2H3,(H,28,33)
InChIKeyXTNFRANECZCMSA-UHFFFAOYSA-N
MW530.48 g/mol
LogP6.22
Rot. Bonds10

About 2-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide

2-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide (PubChem CID 42768674) has the molecular formula C25H25Cl2N5O2S and a molecular weight of 530.48 g/mol. Its IUPAC name is 2-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide
PubChem CID42768674
Molecular FormulaC25H25Cl2N5O2S
Molecular Weight530.48 g/mol
Exact Mass529.11
IUPAC Name2-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide
SMILESCC(C)CCNC(=O)c1coc(CSc2nnc(Cc3ccccc3)n2-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C25H25Cl2N5O2S/c1-16(2)10-11-28-24(33)21-14-34-23(29-21)15-35-25-31-30-22(12-17-6-4-3-5-7-17)32(25)18-8-9-19(26)20(27)13-18/h3-9,13-14,16H,10-12,15H2,1-2H3,(H,28,33)
InChIKeyXTNFRANECZCMSA-UHFFFAOYSA-N
XLogP6.22
TPSA85.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.48
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(2-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide
CID 1199320
2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]-1,3-oxazole-4-carboxamide
CID 1199803
[2-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 42663935
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N,N-di(propan-2-yl)-1,3-oxazole-4-carboxamide
CID 1198498
2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-[2-(2,4-dichlorophenyl)ethyl]-1,3-oxazole-4-carboxamide
CID 4651774
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
CID 1198527
4-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)butanamide
CID 5040841
2-[[5-(furan-2-yl)-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide
CID 42769699
2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-fluorophenyl)-1,3-oxazole-4-carboxamide
CID 3932789
2-[[5-benzyl-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylbutylcarbamoyl)acetamide
CID 16513920
5-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylpentanamide
CID 4693023
[2-[[5-benzyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 1199776

Frequently Asked Questions

What is the IUPAC name of 2-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide (CID 42768674) is 2-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide is CC(C)CCNC(=O)c1coc(CSc2nnc(Cc3ccccc3)n2-c2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 2-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide?
The InChIKey is XTNFRANECZCMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N5O2S/c1-16(2)10-11-28-24(33)21-14-34-23(29-21)15-35-25-31-30-22(12-17-6-4-3-5-7-17)32(25)18-8-9-19(26)20(27)13-18/h3-9,13-14,16H,10-12,15H2,1-2H3,(H,28,33).
What are the key properties of 2-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide?
2-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide has a molecular weight of 530.48 g/mol, XLogP of 6.22, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-benzyl-4-(3,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 42768674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).