N-(3-chlorophenyl)-2-(furan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine

C19H16ClN5O — CID 50800702

IUPACN-(3-chlorophenyl)-2-(furan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine
SMILESClc1cccc(Nc2c3c(nc4nc(-c5ccco5)nn24)CCCC3)c1
InChIInChI=1S/C19H16ClN5O/c20-12-5-3-6-13(11-12)21-18-14-7-1-2-8-15(14)22-19-23-17(24-25(18)19)16-9-4-10-26-16/h3-6,9-11,21H,1-2,7-8H2
InChIKeyVPPLLAQKUMZDSW-UHFFFAOYSA-N
MW365.82 g/mol
LogP4.66
Rot. Bonds3

About N-(3-chlorophenyl)-2-(furan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine

N-(3-chlorophenyl)-2-(furan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine (PubChem CID 50800702) has the molecular formula C19H16ClN5O and a molecular weight of 365.82 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-(furan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-(furan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine
PubChem CID50800702
Molecular FormulaC19H16ClN5O
Molecular Weight365.82 g/mol
Exact Mass365.10
IUPAC NameN-(3-chlorophenyl)-2-(furan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine
SMILESClc1cccc(Nc2c3c(nc4nc(-c5ccco5)nn24)CCCC3)c1
InChIInChI=1S/C19H16ClN5O/c20-12-5-3-6-13(11-12)21-18-14-7-1-2-8-15(14)22-19-23-17(24-25(18)19)16-9-4-10-26-16/h3-6,9-11,21H,1-2,7-8H2
InChIKeyVPPLLAQKUMZDSW-UHFFFAOYSA-N
XLogP4.66
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-(furan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine?
The IUPAC name of N-(3-chlorophenyl)-2-(furan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine (CID 50800702) is N-(3-chlorophenyl)-2-(furan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine.
What is the SMILES notation for N-(3-chlorophenyl)-2-(furan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine?
The canonical SMILES for N-(3-chlorophenyl)-2-(furan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine is Clc1cccc(Nc2c3c(nc4nc(-c5ccco5)nn24)CCCC3)c1.
What is the InChIKey of N-(3-chlorophenyl)-2-(furan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine?
The InChIKey is VPPLLAQKUMZDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O/c20-12-5-3-6-13(11-12)21-18-14-7-1-2-8-15(14)22-19-23-17(24-25(18)19)16-9-4-10-26-16/h3-6,9-11,21H,1-2,7-8H2.
What are the key properties of N-(3-chlorophenyl)-2-(furan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine?
N-(3-chlorophenyl)-2-(furan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine has a molecular weight of 365.82 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-(furan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine is sourced from PubChem (CID 50800702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).