N-benzyl-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-tert-butylacetamide

C30H32N4OS — CID 6408935

IUPACN-benzyl-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-tert-butylacetamide
SMILESCc1ccc(-c2nnc(SCC(=O)N(Cc3ccccc3)C(C)(C)C)nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C30H32N4OS/c1-21-11-15-24(16-12-21)27-28(25-17-13-22(2)14-18-25)32-33-29(31-27)36-20-26(35)34(30(3,4)5)19-23-9-7-6-8-10-23/h6-18H,19-20H2,1-5H3
InChIKeyNKPDQWVHQTVAGR-UHFFFAOYSA-N
MW496.68 g/mol
LogP6.74
Rot. Bonds7

About N-benzyl-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-tert-butylacetamide

N-benzyl-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-tert-butylacetamide (PubChem CID 6408935) has the molecular formula C30H32N4OS and a molecular weight of 496.68 g/mol. Its IUPAC name is N-benzyl-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-tert-butylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-tert-butylacetamide
PubChem CID6408935
Molecular FormulaC30H32N4OS
Molecular Weight496.68 g/mol
Exact Mass496.23
IUPAC NameN-benzyl-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-tert-butylacetamide
SMILESCc1ccc(-c2nnc(SCC(=O)N(Cc3ccccc3)C(C)(C)C)nc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C30H32N4OS/c1-21-11-15-24(16-12-21)27-28(25-17-13-22(2)14-18-25)32-33-29(31-27)36-20-26(35)34(30(3,4)5)19-23-9-7-6-8-10-23/h6-18H,19-20H2,1-5H3
InChIKeyNKPDQWVHQTVAGR-UHFFFAOYSA-N
XLogP6.74
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.68
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-ethylacetamide
CID 16533833
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 3147368
N-benzyl-N-tert-butyl-2-[[5-(4-ethylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3923422
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetic acid
CID 2771875
2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-ethylacetamide
CID 6409463
3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 23832988
N-benzyl-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-tert-butylacetamide
CID 2083176
1-(azetidin-1-yl)-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]ethanone
CID 43071513
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 51215019
2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 6406858
2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-cyclopentylacetamide
CID 6407540
N-benzyl-N-tert-butyl-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 51370669

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-tert-butylacetamide?
The IUPAC name of N-benzyl-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-tert-butylacetamide (CID 6408935) is N-benzyl-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-tert-butylacetamide.
What is the SMILES notation for N-benzyl-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-tert-butylacetamide?
The canonical SMILES for N-benzyl-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-tert-butylacetamide is Cc1ccc(-c2nnc(SCC(=O)N(Cc3ccccc3)C(C)(C)C)nc2-c2ccc(C)cc2)cc1.
What is the InChIKey of N-benzyl-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-tert-butylacetamide?
The InChIKey is NKPDQWVHQTVAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4OS/c1-21-11-15-24(16-12-21)27-28(25-17-13-22(2)14-18-25)32-33-29(31-27)36-20-26(35)34(30(3,4)5)19-23-9-7-6-8-10-23/h6-18H,19-20H2,1-5H3.
What are the key properties of N-benzyl-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-tert-butylacetamide?
N-benzyl-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-tert-butylacetamide has a molecular weight of 496.68 g/mol, XLogP of 6.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-tert-butylacetamide is sourced from PubChem (CID 6408935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).