N-butan-2-yl-2-[[5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide

C22H22FN5OS — CID 6412425

IUPACN-butan-2-yl-2-[[5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
SMILESCCC(C)NC(=O)CSc1nnc2c3ccccc3n(Cc3ccc(F)cc3)c2n1
InChIInChI=1S/C22H22FN5OS/c1-3-14(2)24-19(29)13-30-22-25-21-20(26-27-22)17-6-4-5-7-18(17)28(21)12-15-8-10-16(23)11-9-15/h4-11,14H,3,12-13H2,1-2H3,(H,24,29)
InChIKeyNZAHMVXYFVVEEL-UHFFFAOYSA-N
MW423.52 g/mol
LogP4.17
Rot. Bonds7

About N-butan-2-yl-2-[[5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide

N-butan-2-yl-2-[[5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide (PubChem CID 6412425) has the molecular formula C22H22FN5OS and a molecular weight of 423.52 g/mol. Its IUPAC name is N-butan-2-yl-2-[[5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[[5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
PubChem CID6412425
Molecular FormulaC22H22FN5OS
Molecular Weight423.52 g/mol
Exact Mass423.15
IUPAC NameN-butan-2-yl-2-[[5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
SMILESCCC(C)NC(=O)CSc1nnc2c3ccccc3n(Cc3ccc(F)cc3)c2n1
InChIInChI=1S/C22H22FN5OS/c1-3-14(2)24-19(29)13-30-22-25-21-20(26-27-22)17-6-4-5-7-18(17)28(21)12-15-8-10-16(23)11-9-15/h4-11,14H,3,12-13H2,1-2H3,(H,24,29)
InChIKeyNZAHMVXYFVVEEL-UHFFFAOYSA-N
XLogP4.17
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 54.17
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-(3-methylbutan-2-yl)acetamide
CID 42737576
2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 6409204
N-cyclohexyl-2-[[5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
CID 42737609
2-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-[5-(diethylamino)pentan-2-yl]acetamide
CID 42737717
2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 6402913
N-tert-butyl-2-[[5-[(4-tert-butylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
CID 42737955
5-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[5-(diethylamino)pentan-2-yl]pentanamide
CID 42737587
N-[(1R)-1-cyclopropylethyl]-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 40668033
2-[[5-[(2-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 42737459
N-[1-(2-chlorophenyl)ethyl]-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 55567793
N-(2,5-difluorophenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 7262704
2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 42737667

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[[5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-butan-2-yl-2-[[5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide (CID 6412425) is N-butan-2-yl-2-[[5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-butan-2-yl-2-[[5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-butan-2-yl-2-[[5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide is CCC(C)NC(=O)CSc1nnc2c3ccccc3n(Cc3ccc(F)cc3)c2n1.
What is the InChIKey of N-butan-2-yl-2-[[5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide?
The InChIKey is NZAHMVXYFVVEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5OS/c1-3-14(2)24-19(29)13-30-22-25-21-20(26-27-22)17-6-4-5-7-18(17)28(21)12-15-8-10-16(23)11-9-15/h4-11,14H,3,12-13H2,1-2H3,(H,24,29).
What are the key properties of N-butan-2-yl-2-[[5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide?
N-butan-2-yl-2-[[5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide has a molecular weight of 423.52 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[[5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 6412425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).