N-[(3E)-2-(difluoromethyl)hexa-1,3,5-trien-3-yl]-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide

C19H17F2N5OS — CID 176685408

IUPACN-[(3E)-2-(difluoromethyl)hexa-1,3,5-trien-3-yl]-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
SMILESC=C/C=C(/NC(=O)CSc1nnc2c(n1)[nH]c1ccc(C)cc12)C(=C)C(F)F
InChIInChI=1S/C19H17F2N5OS/c1-4-5-13(11(3)17(20)21)22-15(27)9-28-19-24-18-16(25-26-19)12-8-10(2)6-7-14(12)23-18/h4-8,17H,1,3,9H2,2H3,(H,22,27)(H,23,24,26)/b13-5+
InChIKeySABBZICJEDUEIE-WLRTZDKTSA-N
MW401.44 g/mol
LogP3.91
Rot. Bonds7

About N-[(3E)-2-(difluoromethyl)hexa-1,3,5-trien-3-yl]-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide

N-[(3E)-2-(difluoromethyl)hexa-1,3,5-trien-3-yl]-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide (PubChem CID 176685408) has the molecular formula C19H17F2N5OS and a molecular weight of 401.44 g/mol. Its IUPAC name is N-[(3E)-2-(difluoromethyl)hexa-1,3,5-trien-3-yl]-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(3E)-2-(difluoromethyl)hexa-1,3,5-trien-3-yl]-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
PubChem CID176685408
Molecular FormulaC19H17F2N5OS
Molecular Weight401.44 g/mol
Exact Mass401.11
IUPAC NameN-[(3E)-2-(difluoromethyl)hexa-1,3,5-trien-3-yl]-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
SMILESC=C/C=C(/NC(=O)CSc1nnc2c(n1)[nH]c1ccc(C)cc12)C(=C)C(F)F
InChIInChI=1S/C19H17F2N5OS/c1-4-5-13(11(3)17(20)21)22-15(27)9-28-19-24-18-16(25-26-19)12-8-10(2)6-7-14(12)23-18/h4-8,17H,1,3,9H2,2H3,(H,22,27)(H,23,24,26)/b13-5+
InChIKeySABBZICJEDUEIE-WLRTZDKTSA-N
XLogP3.91
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[(3E)-2-(difluoromethyl)hexa-1,3,5-trien-3-yl]-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide with MolForge

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Related Compounds

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3-hydrazinyl-8-methyl-5H-[1,2,4]triazino[5,6-b]indole
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CID 5285645
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CID 6401059
N,N-diethyl-2-[(8-fluoro-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]ethanamine
CID 2985356
4-Methyl-benzoic acid N'-[2-(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)-acetyl]-hydrazide
CID 5771261
N,N-Diethyl-2-(9-methyl-9H-1,3,4,9-tetraaza-fluoren-2-ylsulfanyl)-acetamide
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N-cyclopropyl-2-[(8-propan-2-yl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 5771026
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Frequently Asked Questions

What is the IUPAC name of N-[(3E)-2-(difluoromethyl)hexa-1,3,5-trien-3-yl]-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[(3E)-2-(difluoromethyl)hexa-1,3,5-trien-3-yl]-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide (CID 176685408) is N-[(3E)-2-(difluoromethyl)hexa-1,3,5-trien-3-yl]-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(3E)-2-(difluoromethyl)hexa-1,3,5-trien-3-yl]-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(3E)-2-(difluoromethyl)hexa-1,3,5-trien-3-yl]-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide is C=C/C=C(/NC(=O)CSc1nnc2c(n1)[nH]c1ccc(C)cc12)C(=C)C(F)F.
What is the InChIKey of N-[(3E)-2-(difluoromethyl)hexa-1,3,5-trien-3-yl]-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
The InChIKey is SABBZICJEDUEIE-WLRTZDKTSA-N. The full InChI is InChI=1S/C19H17F2N5OS/c1-4-5-13(11(3)17(20)21)22-15(27)9-28-19-24-18-16(25-26-19)12-8-10(2)6-7-14(12)23-18/h4-8,17H,1,3,9H2,2H3,(H,22,27)(H,23,24,26)/b13-5+.
What are the key properties of N-[(3E)-2-(difluoromethyl)hexa-1,3,5-trien-3-yl]-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
N-[(3E)-2-(difluoromethyl)hexa-1,3,5-trien-3-yl]-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide has a molecular weight of 401.44 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-2-(difluoromethyl)hexa-1,3,5-trien-3-yl]-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 176685408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).