5-[(2-chlorophenyl)methylsulfanyl]-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-8,9-dimethoxy-[1,2,4]triazolo[1,5-c]quinazoline

C25H25ClN6O2S — CID 20855868

IUPAC5-[(2-chlorophenyl)methylsulfanyl]-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-8,9-dimethoxy-[1,2,4]triazolo[1,5-c]quinazoline
SMILESCOc1cc2nc(SCc3ccccc3Cl)n3nc(CCn4nc(C)cc4C)nc3c2cc1OC
InChIInChI=1S/C25H25ClN6O2S/c1-15-11-16(2)31(29-15)10-9-23-28-24-18-12-21(33-3)22(34-4)13-20(18)27-25(32(24)30-23)35-14-17-7-5-6-8-19(17)26/h5-8,11-13H,9-10,14H2,1-4H3
InChIKeyKFLZEHLWSVLBBV-UHFFFAOYSA-N
MW509.04 g/mol
LogP5.30
Rot. Bonds8

About 5-[(2-chlorophenyl)methylsulfanyl]-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-8,9-dimethoxy-[1,2,4]triazolo[1,5-c]quinazoline

5-[(2-chlorophenyl)methylsulfanyl]-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-8,9-dimethoxy-[1,2,4]triazolo[1,5-c]quinazoline (PubChem CID 20855868) has the molecular formula C25H25ClN6O2S and a molecular weight of 509.04 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methylsulfanyl]-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-8,9-dimethoxy-[1,2,4]triazolo[1,5-c]quinazoline.

Molecular Properties

Compound Name5-[(2-chlorophenyl)methylsulfanyl]-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-8,9-dimethoxy-[1,2,4]triazolo[1,5-c]quinazoline
PubChem CID20855868
Molecular FormulaC25H25ClN6O2S
Molecular Weight509.04 g/mol
Exact Mass508.14
IUPAC Name5-[(2-chlorophenyl)methylsulfanyl]-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-8,9-dimethoxy-[1,2,4]triazolo[1,5-c]quinazoline
SMILESCOc1cc2nc(SCc3ccccc3Cl)n3nc(CCn4nc(C)cc4C)nc3c2cc1OC
InChIInChI=1S/C25H25ClN6O2S/c1-15-11-16(2)31(29-15)10-9-23-28-24-18-12-21(33-3)22(34-4)13-20(18)27-25(32(24)30-23)35-14-17-7-5-6-8-19(17)26/h5-8,11-13H,9-10,14H2,1-4H3
InChIKeyKFLZEHLWSVLBBV-UHFFFAOYSA-N
XLogP5.30
TPSA79.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.04
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)methylsulfanyl]-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-8,9-dimethoxy-[1,2,4]triazolo[1,5-c]quinazoline?
The IUPAC name of 5-[(2-chlorophenyl)methylsulfanyl]-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-8,9-dimethoxy-[1,2,4]triazolo[1,5-c]quinazoline (CID 20855868) is 5-[(2-chlorophenyl)methylsulfanyl]-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-8,9-dimethoxy-[1,2,4]triazolo[1,5-c]quinazoline.
What is the SMILES notation for 5-[(2-chlorophenyl)methylsulfanyl]-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-8,9-dimethoxy-[1,2,4]triazolo[1,5-c]quinazoline?
The canonical SMILES for 5-[(2-chlorophenyl)methylsulfanyl]-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-8,9-dimethoxy-[1,2,4]triazolo[1,5-c]quinazoline is COc1cc2nc(SCc3ccccc3Cl)n3nc(CCn4nc(C)cc4C)nc3c2cc1OC.
What is the InChIKey of 5-[(2-chlorophenyl)methylsulfanyl]-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-8,9-dimethoxy-[1,2,4]triazolo[1,5-c]quinazoline?
The InChIKey is KFLZEHLWSVLBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O2S/c1-15-11-16(2)31(29-15)10-9-23-28-24-18-12-21(33-3)22(34-4)13-20(18)27-25(32(24)30-23)35-14-17-7-5-6-8-19(17)26/h5-8,11-13H,9-10,14H2,1-4H3.
What are the key properties of 5-[(2-chlorophenyl)methylsulfanyl]-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-8,9-dimethoxy-[1,2,4]triazolo[1,5-c]quinazoline?
5-[(2-chlorophenyl)methylsulfanyl]-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-8,9-dimethoxy-[1,2,4]triazolo[1,5-c]quinazoline has a molecular weight of 509.04 g/mol, XLogP of 5.30, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)methylsulfanyl]-2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-8,9-dimethoxy-[1,2,4]triazolo[1,5-c]quinazoline is sourced from PubChem (CID 20855868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).