N-[(4-fluorophenyl)methyl]-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine

C17H18FN5 — CID 50800751

IUPACN-[(4-fluorophenyl)methyl]-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine
SMILESCc1nc2nc3c(c(NCc4ccc(F)cc4)n2n1)CCCC3
InChIInChI=1S/C17H18FN5/c1-11-20-17-21-15-5-3-2-4-14(15)16(23(17)22-11)19-10-12-6-8-13(18)9-7-12/h6-9,19H,2-5,10H2,1H3
InChIKeyBOZYUXRXRQEGRO-UHFFFAOYSA-N
MW311.36 g/mol
LogP3.06
Rot. Bonds3

About N-[(4-fluorophenyl)methyl]-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine

N-[(4-fluorophenyl)methyl]-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine (PubChem CID 50800751) has the molecular formula C17H18FN5 and a molecular weight of 311.36 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine
PubChem CID50800751
Molecular FormulaC17H18FN5
Molecular Weight311.36 g/mol
Exact Mass311.15
IUPAC NameN-[(4-fluorophenyl)methyl]-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine
SMILESCc1nc2nc3c(c(NCc4ccc(F)cc4)n2n1)CCCC3
InChIInChI=1S/C17H18FN5/c1-11-20-17-21-15-5-3-2-4-14(15)16(23(17)22-11)19-10-12-6-8-13(18)9-7-12/h6-9,19H,2-5,10H2,1H3
InChIKeyBOZYUXRXRQEGRO-UHFFFAOYSA-N
XLogP3.06
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine (CID 50800751) is N-[(4-fluorophenyl)methyl]-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine is Cc1nc2nc3c(c(NCc4ccc(F)cc4)n2n1)CCCC3.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine?
The InChIKey is BOZYUXRXRQEGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5/c1-11-20-17-21-15-5-3-2-4-14(15)16(23(17)22-11)19-10-12-6-8-13(18)9-7-12/h6-9,19H,2-5,10H2,1H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine?
N-[(4-fluorophenyl)methyl]-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine has a molecular weight of 311.36 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-amine is sourced from PubChem (CID 50800751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).