(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

C20H17N5O4 — CID 135904755

IUPAC(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
SMILESCc1nc2n(n1)[C@@H](c1ccc([N+](=O)[O-])cc1)C1=C(C[C@@H](c3ccco3)CC1=O)N2
InChIInChI=1S/C20H17N5O4/c1-11-21-20-22-15-9-13(17-3-2-8-29-17)10-16(26)18(15)19(24(20)23-11)12-4-6-14(7-5-12)25(27)28/h2-8,13,19H,9-10H2,1H3,(H,21,22,23)/t13-,19+/m1/s1
InChIKeyCDCRZEFVPPZHRS-YJYMSZOUSA-N
MW391.39 g/mol
LogP3.50
Rot. Bonds3

About (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

(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 (PubChem CID 135904755) has the molecular formula C20H17N5O4 and a molecular weight of 391.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135904755
Molecular FormulaC20H17N5O4
Molecular Weight391.39 g/mol
Exact Mass391.13
IUPAC Name(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
SMILESCc1nc2n(n1)[C@@H](c1ccc([N+](=O)[O-])cc1)C1=C(C[C@@H](c3ccco3)CC1=O)N2
InChIInChI=1S/C20H17N5O4/c1-11-21-20-22-15-9-13(17-3-2-8-29-17)10-16(26)18(15)19(24(20)23-11)12-4-6-14(7-5-12)25(27)28/h2-8,13,19H,9-10H2,1H3,(H,21,22,23)/t13-,19+/m1/s1
InChIKeyCDCRZEFVPPZHRS-YJYMSZOUSA-N
XLogP3.50
TPSA116.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(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
6-(furan-2-yl)-9-(4-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135762319
(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,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
(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
(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
2-amino-6-(furan-2-yl)-9-[4-(trifluoromethyl)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135646419
(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,9S)-6-(furan-2-yl)-9-pyridin-4-yl-2-(trifluoromethyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 137031297
(6S,9R)-2-amino-6-(furan-2-yl)-9-[4-(trifluoromethoxy)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135914270
(6S,9S)-2-amino-6-(furan-2-yl)-9-[4-(trifluoromethoxy)phenyl]-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135914271
(6S,9R)-9-(4-methoxyphenyl)-2-methyl-6-phenyl-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 135783519

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc2n(n1)[C@@H](c1ccc([N+](=O)[O-])cc1)C1=C(C[C@@H](c3ccco3)CC1=O)N2.
What is the InChIKey of (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?
The InChIKey is CDCRZEFVPPZHRS-YJYMSZOUSA-N. The full InChI is InChI=1S/C20H17N5O4/c1-11-21-20-22-15-9-13(17-3-2-8-29-17)10-16(26)18(15)19(24(20)23-11)12-4-6-14(7-5-12)25(27)28/h2-8,13,19H,9-10H2,1H3,(H,21,22,23)/t13-,19+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 391.39 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135904755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).