(6S)-3-hexylsulfanyl-6-(2-pentoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C27H34N4O2S — CID 137235664

IUPAC(6S)-3-hexylsulfanyl-6-(2-pentoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCCSC1=NN2C(=c3ccccc3=N[C@@H]2c2ccccc2OCCCCC)C(=O)N1
InChIInChI=1S/C27H34N4O2S/c1-3-5-7-13-19-34-27-29-26(32)24-20-14-8-10-16-22(20)28-25(31(24)30-27)21-15-9-11-17-23(21)33-18-12-6-4-2/h8-11,14-17,25H,3-7,12-13,18-19H2,1-2H3,(H,29,30,32)/t25-/m0/s1
InChIKeyLAFMBYSKYUKSTB-VWLOTQADSA-N
MW478.66 g/mol
LogP4.71
Rot. Bonds11

About (6S)-3-hexylsulfanyl-6-(2-pentoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6S)-3-hexylsulfanyl-6-(2-pentoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137235664) has the molecular formula C27H34N4O2S and a molecular weight of 478.66 g/mol. Its IUPAC name is (6S)-3-hexylsulfanyl-6-(2-pentoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6S)-3-hexylsulfanyl-6-(2-pentoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137235664
Molecular FormulaC27H34N4O2S
Molecular Weight478.66 g/mol
Exact Mass478.24
IUPAC Name(6S)-3-hexylsulfanyl-6-(2-pentoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCCSC1=NN2C(=c3ccccc3=N[C@@H]2c2ccccc2OCCCCC)C(=O)N1
InChIInChI=1S/C27H34N4O2S/c1-3-5-7-13-19-34-27-29-26(32)24-20-14-8-10-16-22(20)28-25(31(24)30-27)21-15-9-11-17-23(21)33-18-12-6-4-2/h8-11,14-17,25H,3-7,12-13,18-19H2,1-2H3,(H,29,30,32)/t25-/m0/s1
InChIKeyLAFMBYSKYUKSTB-VWLOTQADSA-N
XLogP4.71
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.66
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6S)-3-hexylsulfanyl-6-(2-pentoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6S)-3-hexylsulfanyl-6-(2-pentoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6S)-3-hexylsulfanyl-6-(2-pentoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137235664) is (6S)-3-hexylsulfanyl-6-(2-pentoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6S)-3-hexylsulfanyl-6-(2-pentoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6S)-3-hexylsulfanyl-6-(2-pentoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCCCCSC1=NN2C(=c3ccccc3=N[C@@H]2c2ccccc2OCCCCC)C(=O)N1.
What is the InChIKey of (6S)-3-hexylsulfanyl-6-(2-pentoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is LAFMBYSKYUKSTB-VWLOTQADSA-N. The full InChI is InChI=1S/C27H34N4O2S/c1-3-5-7-13-19-34-27-29-26(32)24-20-14-8-10-16-22(20)28-25(31(24)30-27)21-15-9-11-17-23(21)33-18-12-6-4-2/h8-11,14-17,25H,3-7,12-13,18-19H2,1-2H3,(H,29,30,32)/t25-/m0/s1.
What are the key properties of (6S)-3-hexylsulfanyl-6-(2-pentoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6S)-3-hexylsulfanyl-6-(2-pentoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 478.66 g/mol, XLogP of 4.71, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-hexylsulfanyl-6-(2-pentoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137235664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).