3-(4-tert-butylphenyl)-5-[(2,4-dichlorophenyl)methylsulfanyl]-N,N-dimethyl-1,2,4-triazole-4-carboxamide

C22H24Cl2N4OS — CID 2743255

IUPAC3-(4-tert-butylphenyl)-5-[(2,4-dichlorophenyl)methylsulfanyl]-N,N-dimethyl-1,2,4-triazole-4-carboxamide
SMILESCN(C)C(=O)n1c(SCc2ccc(Cl)cc2Cl)nnc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H24Cl2N4OS/c1-22(2,3)16-9-6-14(7-10-16)19-25-26-20(28(19)21(29)27(4)5)30-13-15-8-11-17(23)12-18(15)24/h6-12H,13H2,1-5H3
InChIKeySNXYYUOWCBQDBL-UHFFFAOYSA-N
MW463.43 g/mol
LogP6.37
Rot. Bonds4

About 3-(4-tert-butylphenyl)-5-[(2,4-dichlorophenyl)methylsulfanyl]-N,N-dimethyl-1,2,4-triazole-4-carboxamide

3-(4-tert-butylphenyl)-5-[(2,4-dichlorophenyl)methylsulfanyl]-N,N-dimethyl-1,2,4-triazole-4-carboxamide (PubChem CID 2743255) has the molecular formula C22H24Cl2N4OS and a molecular weight of 463.43 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-5-[(2,4-dichlorophenyl)methylsulfanyl]-N,N-dimethyl-1,2,4-triazole-4-carboxamide.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-5-[(2,4-dichlorophenyl)methylsulfanyl]-N,N-dimethyl-1,2,4-triazole-4-carboxamide
PubChem CID2743255
Molecular FormulaC22H24Cl2N4OS
Molecular Weight463.43 g/mol
Exact Mass462.10
IUPAC Name3-(4-tert-butylphenyl)-5-[(2,4-dichlorophenyl)methylsulfanyl]-N,N-dimethyl-1,2,4-triazole-4-carboxamide
SMILESCN(C)C(=O)n1c(SCc2ccc(Cl)cc2Cl)nnc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H24Cl2N4OS/c1-22(2,3)16-9-6-14(7-10-16)19-25-26-20(28(19)21(29)27(4)5)30-13-15-8-11-17(23)12-18(15)24/h6-12H,13H2,1-5H3
InChIKeySNXYYUOWCBQDBL-UHFFFAOYSA-N
XLogP6.37
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.43
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(4-tert-butylphenyl)-5-[(2,4-dichlorophenyl)methylsulfanyl]-N,N-dimethyl-1,2,4-triazole-4-carboxamide with MolForge

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Related Compounds

3-(4-chlorophenyl)-5-(ethylthio)-N,N-dimethyl-1H-1,2,4-triazole-1-carboxamide
CID 11278342
(3-(4-chlorophenyl)-5-(cyclopropylmethylthio)-1H-1,2,4-triazol-1-yl)(piperidin-1-yl)methanone
CID 11268904
3-(4-chlorophenyl)-N,N-dimethyl-5-(propylthio)-1H-1,2,4-triazole-1-carboxamide
CID 11290299
[3-(4-Chloro-phenyl)-5-hexylsulfanyl-[1,2,4]triazol-1-yl]-piperidin-1-yl-methanone
CID 11304331
(3-(4-chlorophenyl)-5-(cyclohexylthio)-1H-1,2,4-triazol-1-yl)(piperidin-1-yl)methanone
CID 44568853
2-[[4-Cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 2600788
2-{[5-(2,4-dichlorophenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-phenylethyl)acetamide
CID 1328792
3-(2,4-Dichlorophenyl)-5-((2-methylbenzyl)thio)-4H-1,2,4-triazol-4-ylamine
CID 1986088
Cambridge id 6968434
CID 802020
N-[(4-chlorophenyl)methyl]-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2375420
2-[[4-Cyclohexyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2467643
3-benzylsulfanyl-5-(4-tert-butylphenyl)-N,N-dimethyl-1,2,4-triazole-4-carboxamide
CID 2743254

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-5-[(2,4-dichlorophenyl)methylsulfanyl]-N,N-dimethyl-1,2,4-triazole-4-carboxamide?
The IUPAC name of 3-(4-tert-butylphenyl)-5-[(2,4-dichlorophenyl)methylsulfanyl]-N,N-dimethyl-1,2,4-triazole-4-carboxamide (CID 2743255) is 3-(4-tert-butylphenyl)-5-[(2,4-dichlorophenyl)methylsulfanyl]-N,N-dimethyl-1,2,4-triazole-4-carboxamide.
What is the SMILES notation for 3-(4-tert-butylphenyl)-5-[(2,4-dichlorophenyl)methylsulfanyl]-N,N-dimethyl-1,2,4-triazole-4-carboxamide?
The canonical SMILES for 3-(4-tert-butylphenyl)-5-[(2,4-dichlorophenyl)methylsulfanyl]-N,N-dimethyl-1,2,4-triazole-4-carboxamide is CN(C)C(=O)n1c(SCc2ccc(Cl)cc2Cl)nnc1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-5-[(2,4-dichlorophenyl)methylsulfanyl]-N,N-dimethyl-1,2,4-triazole-4-carboxamide?
The InChIKey is SNXYYUOWCBQDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N4OS/c1-22(2,3)16-9-6-14(7-10-16)19-25-26-20(28(19)21(29)27(4)5)30-13-15-8-11-17(23)12-18(15)24/h6-12H,13H2,1-5H3.
What are the key properties of 3-(4-tert-butylphenyl)-5-[(2,4-dichlorophenyl)methylsulfanyl]-N,N-dimethyl-1,2,4-triazole-4-carboxamide?
3-(4-tert-butylphenyl)-5-[(2,4-dichlorophenyl)methylsulfanyl]-N,N-dimethyl-1,2,4-triazole-4-carboxamide has a molecular weight of 463.43 g/mol, XLogP of 6.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-5-[(2,4-dichlorophenyl)methylsulfanyl]-N,N-dimethyl-1,2,4-triazole-4-carboxamide is sourced from PubChem (CID 2743255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).