2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline

C23H21N7O2S — CID 4189766

IUPAC2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline
SMILESCc1n[nH]c(C)c1CCc1nc2c3ccccc3nc(SCc3ccc([N+](=O)[O-])cc3)n2n1
InChIInChI=1S/C23H21N7O2S/c1-14-18(15(2)27-26-14)11-12-21-25-22-19-5-3-4-6-20(19)24-23(29(22)28-21)33-13-16-7-9-17(10-8-16)30(31)32/h3-10H,11-13H2,1-2H3,(H,26,27)
InChIKeyIMTWETYZYFHSJM-UHFFFAOYSA-N
MW459.54 g/mol
LogP4.60
Rot. Bonds7

About 2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline

2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline (PubChem CID 4189766) has the molecular formula C23H21N7O2S and a molecular weight of 459.54 g/mol. Its IUPAC name is 2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline.

Molecular Properties

Compound Name2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline
PubChem CID4189766
Molecular FormulaC23H21N7O2S
Molecular Weight459.54 g/mol
Exact Mass459.15
IUPAC Name2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline
SMILESCc1n[nH]c(C)c1CCc1nc2c3ccccc3nc(SCc3ccc([N+](=O)[O-])cc3)n2n1
InChIInChI=1S/C23H21N7O2S/c1-14-18(15(2)27-26-14)11-12-21-25-22-19-5-3-4-6-20(19)24-23(29(22)28-21)33-13-16-7-9-17(10-8-16)30(31)32/h3-10H,11-13H2,1-2H3,(H,26,27)
InChIKeyIMTWETYZYFHSJM-UHFFFAOYSA-N
XLogP4.60
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 54.60
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline?
The IUPAC name of 2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline (CID 4189766) is 2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline.
What is the SMILES notation for 2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline?
The canonical SMILES for 2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline is Cc1n[nH]c(C)c1CCc1nc2c3ccccc3nc(SCc3ccc([N+](=O)[O-])cc3)n2n1.
What is the InChIKey of 2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline?
The InChIKey is IMTWETYZYFHSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O2S/c1-14-18(15(2)27-26-14)11-12-21-25-22-19-5-3-4-6-20(19)24-23(29(22)28-21)33-13-16-7-9-17(10-8-16)30(31)32/h3-10H,11-13H2,1-2H3,(H,26,27).
What are the key properties of 2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline?
2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline has a molecular weight of 459.54 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-[(4-nitrophenyl)methylsulfanyl]-[1,2,4]triazolo[1,5-c]quinazoline is sourced from PubChem (CID 4189766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).