4-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-6-fluoroquinazoline

C18H13FN6O2S — CID 133444102

IUPAC4-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-6-fluoroquinazoline
SMILESCCn1c(Sc2ncnc3ccc(F)cc23)nnc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H13FN6O2S/c1-2-24-16(11-3-6-13(7-4-11)25(26)27)22-23-18(24)28-17-14-9-12(19)5-8-15(14)20-10-21-17/h3-10H,2H2,1H3
InChIKeyGYTKAICZQSWVHM-UHFFFAOYSA-N
MW396.41 g/mol
LogP4.11
Rot. Bonds5

About 4-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-6-fluoroquinazoline

4-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-6-fluoroquinazoline (PubChem CID 133444102) has the molecular formula C18H13FN6O2S and a molecular weight of 396.41 g/mol. Its IUPAC name is 4-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-6-fluoroquinazoline.

Molecular Properties

Compound Name4-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-6-fluoroquinazoline
PubChem CID133444102
Molecular FormulaC18H13FN6O2S
Molecular Weight396.41 g/mol
Exact Mass396.08
IUPAC Name4-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-6-fluoroquinazoline
SMILESCCn1c(Sc2ncnc3ccc(F)cc23)nnc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H13FN6O2S/c1-2-24-16(11-3-6-13(7-4-11)25(26)27)22-23-18(24)28-17-14-9-12(19)5-8-15(14)20-10-21-17/h3-10H,2H2,1H3
InChIKeyGYTKAICZQSWVHM-UHFFFAOYSA-N
XLogP4.11
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 54.11
H-Bond Donors ≤ 50
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'}

Analyze 4-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-6-fluoroquinazoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-6-methylquinazoline
CID 133426978
6-bromo-4-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]quinazoline
CID 86946063
4-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-6-fluoroquinazoline
CID 133427112
2-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 1123922
4-chloro-2-cyclopropyl-6-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]pyrimidine
CID 133420883
(4R)-4-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]pentanenitrile
CID 125142433
[(Z)-[2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrophenyl]methylideneamino]urea
CID 126201909
2-(6-nitroquinazolin-4-yl)sulfanylacetic acid
CID 64585488
4-[[5-[(4-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-6-fluoroquinazoline
CID 133427085
6-methyl-4-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]quinazoline
CID 133426925
ethyl 4-[[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-5-nitrophenyl]methylideneamino]benzoate
CID 126195753
6-fluoro-4-(2-fluorophenyl)sulfanylquinazoline
CID 133424999

Frequently Asked Questions

What is the IUPAC name of 4-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-6-fluoroquinazoline?
The IUPAC name of 4-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-6-fluoroquinazoline (CID 133444102) is 4-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-6-fluoroquinazoline.
What is the SMILES notation for 4-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-6-fluoroquinazoline?
The canonical SMILES for 4-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-6-fluoroquinazoline is CCn1c(Sc2ncnc3ccc(F)cc23)nnc1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-6-fluoroquinazoline?
The InChIKey is GYTKAICZQSWVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN6O2S/c1-2-24-16(11-3-6-13(7-4-11)25(26)27)22-23-18(24)28-17-14-9-12(19)5-8-15(14)20-10-21-17/h3-10H,2H2,1H3.
What are the key properties of 4-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-6-fluoroquinazoline?
4-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-6-fluoroquinazoline has a molecular weight of 396.41 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-6-fluoroquinazoline is sourced from PubChem (CID 133444102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).