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

C20H17ClN4O2 — CID 135937619

IUPAC(6S,9R)-9-(2-chlorophenyl)-6-(furan-2-yl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1nc2n(n1)[C@@H](c1ccccc1Cl)C1=C(C[C@H](c3ccco3)CC1=O)N2
InChIInChI=1S/C20H17ClN4O2/c1-11-22-20-23-15-9-12(17-7-4-8-27-17)10-16(26)18(15)19(25(20)24-11)13-5-2-3-6-14(13)21/h2-8,12,19H,9-10H2,1H3,(H,22,23,24)/t12-,19-/m0/s1
InChIKeyUDZAZDDPMGKNSZ-BUXKBTBVSA-N
MW380.84 g/mol
LogP4.25
Rot. Bonds2

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

(6S,9R)-9-(2-chlorophenyl)-6-(furan-2-yl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135937619) has the molecular formula C20H17ClN4O2 and a molecular weight of 380.84 g/mol. Its IUPAC name is (6S,9R)-9-(2-chlorophenyl)-6-(furan-2-yl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

Compound Name(6S,9R)-9-(2-chlorophenyl)-6-(furan-2-yl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
PubChem CID135937619
Molecular FormulaC20H17ClN4O2
Molecular Weight380.84 g/mol
Exact Mass380.10
IUPAC Name(6S,9R)-9-(2-chlorophenyl)-6-(furan-2-yl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
SMILESCc1nc2n(n1)[C@@H](c1ccccc1Cl)C1=C(C[C@H](c3ccco3)CC1=O)N2
InChIInChI=1S/C20H17ClN4O2/c1-11-22-20-23-15-9-12(17-7-4-8-27-17)10-16(26)18(15)19(25(20)24-11)13-5-2-3-6-14(13)21/h2-8,12,19H,9-10H2,1H3,(H,22,23,24)/t12-,19-/m0/s1
InChIKeyUDZAZDDPMGKNSZ-BUXKBTBVSA-N
XLogP4.25
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.84
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

(6R,9S)-6-(furan-2-yl)-9-(2-methoxyphenyl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 137095770
(6R,9S)-6-(furan-2-yl)-2-methyl-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135937613
9-(2-chlorophenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135735377
(6R,9S)-6-(furan-2-yl)-2-methyl-9-thiophen-2-yl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135937616
(6R,9S)-6-(furan-2-yl)-2-methyl-9-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904755
(6S,9R)-6-(furan-2-yl)-2-methyl-9-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136750698
(6R,9R)-6-(furan-2-yl)-9-naphthalen-1-yl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 137155429
(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,9R)-2,6-dimethyl-9-(2-methylphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904564
(6S,9R)-6-(furan-2-yl)-9-(2-methoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136754868
(6R,9S)-9-(4-ethoxyphenyl)-6-(furan-2-yl)-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 137090471
(6R,9R)-9-(2,4-dichlorophenyl)-2,6-dimethyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135904494

Frequently Asked Questions

What is the IUPAC name of (6S,9R)-9-(2-chlorophenyl)-6-(furan-2-yl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The IUPAC name of (6S,9R)-9-(2-chlorophenyl)-6-(furan-2-yl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135937619) is (6S,9R)-9-(2-chlorophenyl)-6-(furan-2-yl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.
What is the SMILES notation for (6S,9R)-9-(2-chlorophenyl)-6-(furan-2-yl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The canonical SMILES for (6S,9R)-9-(2-chlorophenyl)-6-(furan-2-yl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is Cc1nc2n(n1)[C@@H](c1ccccc1Cl)C1=C(C[C@H](c3ccco3)CC1=O)N2.
What is the InChIKey of (6S,9R)-9-(2-chlorophenyl)-6-(furan-2-yl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
The InChIKey is UDZAZDDPMGKNSZ-BUXKBTBVSA-N. The full InChI is InChI=1S/C20H17ClN4O2/c1-11-22-20-23-15-9-12(17-7-4-8-27-17)10-16(26)18(15)19(25(20)24-11)13-5-2-3-6-14(13)21/h2-8,12,19H,9-10H2,1H3,(H,22,23,24)/t12-,19-/m0/s1.
What are the key properties of (6S,9R)-9-(2-chlorophenyl)-6-(furan-2-yl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?
(6S,9R)-9-(2-chlorophenyl)-6-(furan-2-yl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 380.84 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9R)-9-(2-chlorophenyl)-6-(furan-2-yl)-2-methyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135937619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).