7-chloro-N-methyl-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C16H12ClN5 — CID 156537317

IUPAC7-chloro-N-methyl-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1ccccc1)c1nc2nncn2c2ccc(Cl)cc12
InChIInChI=1S/C16H12ClN5/c1-21(12-5-3-2-4-6-12)15-13-9-11(17)7-8-14(13)22-10-18-20-16(22)19-15/h2-10H,1H3
InChIKeyLXQKKBUNPFMWTN-UHFFFAOYSA-N
MW309.76 g/mol
LogP3.70
Rot. Bonds2

About 7-chloro-N-methyl-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

7-chloro-N-methyl-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156537317) has the molecular formula C16H12ClN5 and a molecular weight of 309.76 g/mol. Its IUPAC name is 7-chloro-N-methyl-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound Name7-chloro-N-methyl-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156537317
Molecular FormulaC16H12ClN5
Molecular Weight309.76 g/mol
Exact Mass309.08
IUPAC Name7-chloro-N-methyl-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1ccccc1)c1nc2nncn2c2ccc(Cl)cc12
InChIInChI=1S/C16H12ClN5/c1-21(12-5-3-2-4-6-12)15-13-9-11(17)7-8-14(13)22-10-18-20-16(22)19-15/h2-10H,1H3
InChIKeyLXQKKBUNPFMWTN-UHFFFAOYSA-N
XLogP3.70
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.76
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-methyl-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of 7-chloro-N-methyl-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156537317) is 7-chloro-N-methyl-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for 7-chloro-N-methyl-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for 7-chloro-N-methyl-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CN(c1ccccc1)c1nc2nncn2c2ccc(Cl)cc12.
What is the InChIKey of 7-chloro-N-methyl-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is LXQKKBUNPFMWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN5/c1-21(12-5-3-2-4-6-12)15-13-9-11(17)7-8-14(13)22-10-18-20-16(22)19-15/h2-10H,1H3.
What are the key properties of 7-chloro-N-methyl-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
7-chloro-N-methyl-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 309.76 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-methyl-N-phenyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156537317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).