(6S)-3-hexylsulfanyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C23H30N4OS — CID 137235712

IUPAC(6S)-3-hexylsulfanyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCCSC1=NN2C(=c3ccccc3=N[C@@H]2[C@H]2CC=C(C)CC2)C(=O)N1
InChIInChI=1S/C23H30N4OS/c1-3-4-5-8-15-29-23-25-22(28)20-18-9-6-7-10-19(18)24-21(27(20)26-23)17-13-11-16(2)12-14-17/h6-7,9-11,17,21H,3-5,8,12-15H2,1-2H3,(H,25,26,28)/t17-,21-/m0/s1
InChIKeyPTRZFOXZUZBOGZ-UWJYYQICSA-N
MW410.59 g/mol
LogP3.52
Rot. Bonds6

About (6S)-3-hexylsulfanyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6S)-3-hexylsulfanyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137235712) has the molecular formula C23H30N4OS and a molecular weight of 410.59 g/mol. Its IUPAC name is (6S)-3-hexylsulfanyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6S)-3-hexylsulfanyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137235712
Molecular FormulaC23H30N4OS
Molecular Weight410.59 g/mol
Exact Mass410.21
IUPAC Name(6S)-3-hexylsulfanyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCCCSC1=NN2C(=c3ccccc3=N[C@@H]2[C@H]2CC=C(C)CC2)C(=O)N1
InChIInChI=1S/C23H30N4OS/c1-3-4-5-8-15-29-23-25-22(28)20-18-9-6-7-10-19(18)24-21(27(20)26-23)17-13-11-16(2)12-14-17/h6-7,9-11,17,21H,3-5,8,12-15H2,1-2H3,(H,25,26,28)/t17-,21-/m0/s1
InChIKeyPTRZFOXZUZBOGZ-UWJYYQICSA-N
XLogP3.52
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.59
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

(6S)-3-butylsulfanyl-6-[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236506
(6S)-6-[(1R,6S)-4,6-dimethylcyclohex-3-en-1-yl]-3-ethylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137235793
(6R)-3-hexylsulfanyl-6-(4-propan-2-ylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137235575
10-bromo-3-butylsulfanyl-6-(4,6-dimethylcyclohex-3-en-1-yl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136939315
6-(4-fluorophenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136940976
(6S)-6-[(2R,3S,8aR)-3,8,8-trimethyl-2,3,4,6,7,8a-hexahydro-1H-naphthalen-2-yl]-3-butylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236744
(6R)-6-(furan-2-yl)-3-heptylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137236794
(6S)-3-butylsulfanyl-6-[(1R,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237855
(6S)-3-hexylsulfanyl-6-(2-pentoxyphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137235664
6-[4-(dimethylamino)phenyl]-3-heptylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 136940711
(6S)-3-butylsulfanyl-6-(2,5-dimethylphenyl)-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237669
(6S)-6-(4-methylsulfanylphenyl)-3-pentylsulfanyl-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137235597

Frequently Asked Questions

What is the IUPAC name of (6S)-3-hexylsulfanyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6S)-3-hexylsulfanyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137235712) is (6S)-3-hexylsulfanyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6S)-3-hexylsulfanyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6S)-3-hexylsulfanyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCCCCSC1=NN2C(=c3ccccc3=N[C@@H]2[C@H]2CC=C(C)CC2)C(=O)N1.
What is the InChIKey of (6S)-3-hexylsulfanyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is PTRZFOXZUZBOGZ-UWJYYQICSA-N. The full InChI is InChI=1S/C23H30N4OS/c1-3-4-5-8-15-29-23-25-22(28)20-18-9-6-7-10-19(18)24-21(27(20)26-23)17-13-11-16(2)12-14-17/h6-7,9-11,17,21H,3-5,8,12-15H2,1-2H3,(H,25,26,28)/t17-,21-/m0/s1.
What are the key properties of (6S)-3-hexylsulfanyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6S)-3-hexylsulfanyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 410.59 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-hexylsulfanyl-6-[(1R)-4-methylcyclohex-3-en-1-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137235712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).