2-[[5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-propan-2-ylpentanamide

C25H29N5OS — CID 42738557

IUPAC2-[[5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-propan-2-ylpentanamide
SMILESCCCC(Sc1nnc2c3ccccc3n(Cc3ccc(C)cc3)c2n1)C(=O)NC(C)C
InChIInChI=1S/C25H29N5OS/c1-5-8-21(24(31)26-16(2)3)32-25-27-23-22(28-29-25)19-9-6-7-10-20(19)30(23)15-18-13-11-17(4)12-14-18/h6-7,9-14,16,21H,5,8,15H2,1-4H3,(H,26,31)
InChIKeyIQKPINVGBYLTRX-UHFFFAOYSA-N
MW447.61 g/mol
LogP5.12
Rot. Bonds8

About 2-[[5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-propan-2-ylpentanamide

2-[[5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-propan-2-ylpentanamide (PubChem CID 42738557) has the molecular formula C25H29N5OS and a molecular weight of 447.61 g/mol. Its IUPAC name is 2-[[5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-propan-2-ylpentanamide.

Molecular Properties

Compound Name2-[[5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-propan-2-ylpentanamide
PubChem CID42738557
Molecular FormulaC25H29N5OS
Molecular Weight447.61 g/mol
Exact Mass447.21
IUPAC Name2-[[5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-propan-2-ylpentanamide
SMILESCCCC(Sc1nnc2c3ccccc3n(Cc3ccc(C)cc3)c2n1)C(=O)NC(C)C
InChIInChI=1S/C25H29N5OS/c1-5-8-21(24(31)26-16(2)3)32-25-27-23-22(28-29-25)19-9-6-7-10-20(19)30(23)15-18-13-11-17(4)12-14-18/h6-7,9-14,16,21H,5,8,15H2,1-4H3,(H,26,31)
InChIKeyIQKPINVGBYLTRX-UHFFFAOYSA-N
XLogP5.12
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.61
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-propan-2-ylpentanamide
CID 42737789
2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-butylpropanamide
CID 42737938
(2R)-N-[(1S)-1-phenylethyl]-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
CID 6401826
N-cyclohexyl-2-[[8-methyl-5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide
CID 42738781
N-butyl-5-[[5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide
CID 42738772
N-benzhydryl-5-[[5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide
CID 6414029
2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 42737576
N-butan-2-yl-2-[[5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
CID 6412425
2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-piperidin-1-ylethyl)propanamide
CID 6411372
(2S)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
CID 6406931
(2R)-2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 6406889
N-naphthalen-1-yl-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanamide
CID 2894400

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-propan-2-ylpentanamide?
The IUPAC name of 2-[[5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-propan-2-ylpentanamide (CID 42738557) is 2-[[5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-propan-2-ylpentanamide.
What is the SMILES notation for 2-[[5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-propan-2-ylpentanamide?
The canonical SMILES for 2-[[5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-propan-2-ylpentanamide is CCCC(Sc1nnc2c3ccccc3n(Cc3ccc(C)cc3)c2n1)C(=O)NC(C)C.
What is the InChIKey of 2-[[5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-propan-2-ylpentanamide?
The InChIKey is IQKPINVGBYLTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5OS/c1-5-8-21(24(31)26-16(2)3)32-25-27-23-22(28-29-25)19-9-6-7-10-20(19)30(23)15-18-13-11-17(4)12-14-18/h6-7,9-14,16,21H,5,8,15H2,1-4H3,(H,26,31).
What are the key properties of 2-[[5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-propan-2-ylpentanamide?
2-[[5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-propan-2-ylpentanamide has a molecular weight of 447.61 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-propan-2-ylpentanamide is sourced from PubChem (CID 42738557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).