7-chloro-N-[2-(cyclohexen-1-yl)ethyl]-3-(3-fluorophenyl)triazolo[1,5-a]quinazolin-5-amine

C23H21ClFN5 — CID 16813302

IUPAC7-chloro-N-[2-(cyclohexen-1-yl)ethyl]-3-(3-fluorophenyl)triazolo[1,5-a]quinazolin-5-amine
SMILESFc1cccc(-c2nnn3c2nc(NCCC2=CCCCC2)c2cc(Cl)ccc23)c1
InChIInChI=1S/C23H21ClFN5/c24-17-9-10-20-19(14-17)22(26-12-11-15-5-2-1-3-6-15)27-23-21(28-29-30(20)23)16-7-4-8-18(25)13-16/h4-5,7-10,13-14H,1-3,6,11-12H2,(H,26,27)
InChIKeyBSQJVRSIQSJVEQ-UHFFFAOYSA-N
MW421.91 g/mol
LogP6.04
Rot. Bonds5

About 7-chloro-N-[2-(cyclohexen-1-yl)ethyl]-3-(3-fluorophenyl)triazolo[1,5-a]quinazolin-5-amine

7-chloro-N-[2-(cyclohexen-1-yl)ethyl]-3-(3-fluorophenyl)triazolo[1,5-a]quinazolin-5-amine (PubChem CID 16813302) has the molecular formula C23H21ClFN5 and a molecular weight of 421.91 g/mol. Its IUPAC name is 7-chloro-N-[2-(cyclohexen-1-yl)ethyl]-3-(3-fluorophenyl)triazolo[1,5-a]quinazolin-5-amine.

Molecular Properties

Compound Name7-chloro-N-[2-(cyclohexen-1-yl)ethyl]-3-(3-fluorophenyl)triazolo[1,5-a]quinazolin-5-amine
PubChem CID16813302
Molecular FormulaC23H21ClFN5
Molecular Weight421.91 g/mol
Exact Mass421.15
IUPAC Name7-chloro-N-[2-(cyclohexen-1-yl)ethyl]-3-(3-fluorophenyl)triazolo[1,5-a]quinazolin-5-amine
SMILESFc1cccc(-c2nnn3c2nc(NCCC2=CCCCC2)c2cc(Cl)ccc23)c1
InChIInChI=1S/C23H21ClFN5/c24-17-9-10-20-19(14-17)22(26-12-11-15-5-2-1-3-6-15)27-23-21(28-29-30(20)23)16-7-4-8-18(25)13-16/h4-5,7-10,13-14H,1-3,6,11-12H2,(H,26,27)
InChIKeyBSQJVRSIQSJVEQ-UHFFFAOYSA-N
XLogP6.04
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.91
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[2-(cyclohexen-1-yl)ethyl]-3-(3-fluorophenyl)triazolo[1,5-a]quinazolin-5-amine?
The IUPAC name of 7-chloro-N-[2-(cyclohexen-1-yl)ethyl]-3-(3-fluorophenyl)triazolo[1,5-a]quinazolin-5-amine (CID 16813302) is 7-chloro-N-[2-(cyclohexen-1-yl)ethyl]-3-(3-fluorophenyl)triazolo[1,5-a]quinazolin-5-amine.
What is the SMILES notation for 7-chloro-N-[2-(cyclohexen-1-yl)ethyl]-3-(3-fluorophenyl)triazolo[1,5-a]quinazolin-5-amine?
The canonical SMILES for 7-chloro-N-[2-(cyclohexen-1-yl)ethyl]-3-(3-fluorophenyl)triazolo[1,5-a]quinazolin-5-amine is Fc1cccc(-c2nnn3c2nc(NCCC2=CCCCC2)c2cc(Cl)ccc23)c1.
What is the InChIKey of 7-chloro-N-[2-(cyclohexen-1-yl)ethyl]-3-(3-fluorophenyl)triazolo[1,5-a]quinazolin-5-amine?
The InChIKey is BSQJVRSIQSJVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN5/c24-17-9-10-20-19(14-17)22(26-12-11-15-5-2-1-3-6-15)27-23-21(28-29-30(20)23)16-7-4-8-18(25)13-16/h4-5,7-10,13-14H,1-3,6,11-12H2,(H,26,27).
What are the key properties of 7-chloro-N-[2-(cyclohexen-1-yl)ethyl]-3-(3-fluorophenyl)triazolo[1,5-a]quinazolin-5-amine?
7-chloro-N-[2-(cyclohexen-1-yl)ethyl]-3-(3-fluorophenyl)triazolo[1,5-a]quinazolin-5-amine has a molecular weight of 421.91 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[2-(cyclohexen-1-yl)ethyl]-3-(3-fluorophenyl)triazolo[1,5-a]quinazolin-5-amine is sourced from PubChem (CID 16813302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).