(6S,9S)-6-(3-chlorophenyl)-9-(furan-2-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C19H15ClN4O2 — CID 135577519

IUPAC(6S,9S)-6-(3-chlorophenyl)-9-(furan-2-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1C[C@@H](c2cccc(Cl)c2)CC2=C1[C@@H](c1ccco1)n1ncnc1N2
InChIInChI=1S/C19H15ClN4O2/c20-13-4-1-3-11(7-13)12-8-14-17(15(25)9-12)18(16-5-2-6-26-16)24-19(23-14)21-10-22-24/h1-7,10,12,18H,8-9H2,(H,21,22,23)/t12-,18+/m0/s1
InChIKeyPQHRQKQFDLZTQA-KPZWWZAWSA-N
MW366.81 g/mol
LogP3.94
Rot. Bonds2

About (6S,9S)-6-(3-chlorophenyl)-9-(furan-2-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(6S,9S)-6-(3-chlorophenyl)-9-(furan-2-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135577519) has the molecular formula C19H15ClN4O2 and a molecular weight of 366.81 g/mol. Its IUPAC name is (6S,9S)-6-(3-chlorophenyl)-9-(furan-2-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(6S,9S)-6-(3-chlorophenyl)-9-(furan-2-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135577519
Molecular FormulaC19H15ClN4O2
Molecular Weight366.81 g/mol
Exact Mass366.09
IUPAC Name(6S,9S)-6-(3-chlorophenyl)-9-(furan-2-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESO=C1C[C@@H](c2cccc(Cl)c2)CC2=C1[C@@H](c1ccco1)n1ncnc1N2
InChIInChI=1S/C19H15ClN4O2/c20-13-4-1-3-11(7-13)12-8-14-17(15(25)9-12)18(16-5-2-6-26-16)24-19(23-14)21-10-22-24/h1-7,10,12,18H,8-9H2,(H,21,22,23)/t12-,18+/m0/s1
InChIKeyPQHRQKQFDLZTQA-KPZWWZAWSA-N
XLogP3.94
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.81
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(6R,9S)-9-(3-chlorophenyl)-6-(furan-2-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135766782
(6R,9S)-9-(2,4-dichlorophenyl)-6-(furan-2-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136754874
(6R,9S)-6-(3-chlorophenyl)-9-(4-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135554674
(6S,9R)-6-(3,4-dimethoxyphenyl)-9-(furan-2-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135611432
(6S,9S)-6-(furan-2-yl)-9-pyridin-3-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135619017
(6S,9S)-9-(3-chlorophenyl)-6-(2-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135676474
(6S,9S)-6-(furan-2-yl)-9-(4-hydroxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135937585
9-(3-ethoxyphenyl)-6-(furan-2-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135644990
(6R,9S)-6-(furan-2-yl)-9-(4-methylsulfanylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136754847
(6S,9S)-6-(furan-2-yl)-9-(4-methylsulfanylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136754845
(6S,9R)-9-(3,4-dimethoxyphenyl)-6-(furan-2-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135766801
(6R,9R)-9-(2-chloro-5-nitrophenyl)-6-(furan-2-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904741

Frequently Asked Questions

What is the IUPAC name of (6S,9S)-6-(3-chlorophenyl)-9-(furan-2-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (6S,9S)-6-(3-chlorophenyl)-9-(furan-2-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135577519) is (6S,9S)-6-(3-chlorophenyl)-9-(furan-2-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (6S,9S)-6-(3-chlorophenyl)-9-(furan-2-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (6S,9S)-6-(3-chlorophenyl)-9-(furan-2-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is O=C1C[C@@H](c2cccc(Cl)c2)CC2=C1[C@@H](c1ccco1)n1ncnc1N2.
What is the InChIKey of (6S,9S)-6-(3-chlorophenyl)-9-(furan-2-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is PQHRQKQFDLZTQA-KPZWWZAWSA-N. The full InChI is InChI=1S/C19H15ClN4O2/c20-13-4-1-3-11(7-13)12-8-14-17(15(25)9-12)18(16-5-2-6-26-16)24-19(23-14)21-10-22-24/h1-7,10,12,18H,8-9H2,(H,21,22,23)/t12-,18+/m0/s1.
What are the key properties of (6S,9S)-6-(3-chlorophenyl)-9-(furan-2-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(6S,9S)-6-(3-chlorophenyl)-9-(furan-2-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 366.81 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S)-6-(3-chlorophenyl)-9-(furan-2-yl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135577519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).