(6S,11bS)-6-(2-chloro-5-nitrophenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C19H16ClN5O3S — CID 137238197

IUPAC(6S,11bS)-6-(2-chloro-5-nitrophenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESC=CCSC1=NN2[C@@H](c3cc([N+](=O)[O-])ccc3Cl)Nc3ccccc3[C@H]2C(=O)N1
InChIInChI=1S/C19H16ClN5O3S/c1-2-9-29-19-22-18(26)16-12-5-3-4-6-15(12)21-17(24(16)23-19)13-10-11(25(27)28)7-8-14(13)20/h2-8,10,16-17,21H,1,9H2,(H,22,23,26)/t16-,17-/m0/s1
InChIKeyVYADECFVXLCPNT-IRXDYDNUSA-N
MW429.89 g/mol
LogP4.04
Rot. Bonds4

About (6S,11bS)-6-(2-chloro-5-nitrophenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6S,11bS)-6-(2-chloro-5-nitrophenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137238197) has the molecular formula C19H16ClN5O3S and a molecular weight of 429.89 g/mol. Its IUPAC name is (6S,11bS)-6-(2-chloro-5-nitrophenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6S,11bS)-6-(2-chloro-5-nitrophenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137238197
Molecular FormulaC19H16ClN5O3S
Molecular Weight429.89 g/mol
Exact Mass429.07
IUPAC Name(6S,11bS)-6-(2-chloro-5-nitrophenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESC=CCSC1=NN2[C@@H](c3cc([N+](=O)[O-])ccc3Cl)Nc3ccccc3[C@H]2C(=O)N1
InChIInChI=1S/C19H16ClN5O3S/c1-2-9-29-19-22-18(26)16-12-5-3-4-6-15(12)21-17(24(16)23-19)13-10-11(25(27)28)7-8-14(13)20/h2-8,10,16-17,21H,1,9H2,(H,22,23,26)/t16-,17-/m0/s1
InChIKeyVYADECFVXLCPNT-IRXDYDNUSA-N
XLogP4.04
TPSA99.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.89
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(6S,11bR)-6-(2-chloro-5-nitrophenyl)-3-methylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137238007
(6S,11bR)-6-(5-nitrofuran-2-yl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237937
(6R,11bS)-6-naphthalen-1-yl-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237965
(6S,11bS)-6-(2,5-dimethylphenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237942
(6S,11bS)-3-ethylsulfanyl-6-(5-nitro-2-propoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237954
(6S,11bS)-6-(4-methylphenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137238102
(6S,11bS)-6-(3-chloro-4,5-dimethoxyphenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137238056
(6S,11bS)-3-methylsulfanyl-6-(5-nitro-2-propoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237983
(6S,11bS)-6-(5-bromo-2-phenylmethoxyphenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137238073
(6R,11bS)-6-[5-(5-chloro-2-methylphenyl)furan-2-yl]-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137238023
(6R,11bS)-6-(3-bromophenyl)-3-ethylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137238077
(6S,11bR)-3-ethylsulfanyl-6-(2-pentoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137237935

Frequently Asked Questions

What is the IUPAC name of (6S,11bS)-6-(2-chloro-5-nitrophenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6S,11bS)-6-(2-chloro-5-nitrophenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137238197) is (6S,11bS)-6-(2-chloro-5-nitrophenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6S,11bS)-6-(2-chloro-5-nitrophenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6S,11bS)-6-(2-chloro-5-nitrophenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is C=CCSC1=NN2[C@@H](c3cc([N+](=O)[O-])ccc3Cl)Nc3ccccc3[C@H]2C(=O)N1.
What is the InChIKey of (6S,11bS)-6-(2-chloro-5-nitrophenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is VYADECFVXLCPNT-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H16ClN5O3S/c1-2-9-29-19-22-18(26)16-12-5-3-4-6-15(12)21-17(24(16)23-19)13-10-11(25(27)28)7-8-14(13)20/h2-8,10,16-17,21H,1,9H2,(H,22,23,26)/t16-,17-/m0/s1.
What are the key properties of (6S,11bS)-6-(2-chloro-5-nitrophenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6S,11bS)-6-(2-chloro-5-nitrophenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 429.89 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,11bS)-6-(2-chloro-5-nitrophenyl)-3-prop-2-enylsulfanyl-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137238197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).