2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine

C18H22N6S — CID 42411301

IUPAC2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine
SMILESNc1nc(CSc2n[nH]c(CCC3CCCC3)n2)nc2ccccc12
InChIInChI=1S/C18H22N6S/c19-17-13-7-3-4-8-14(13)20-16(21-17)11-25-18-22-15(23-24-18)10-9-12-5-1-2-6-12/h3-4,7-8,12H,1-2,5-6,9-11H2,(H2,19,20,21)(H,22,23,24)
InChIKeyLEFGVHWPJQOWDI-UHFFFAOYSA-N
MW354.48 g/mol
LogP3.75
Rot. Bonds6

About 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine

2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine (PubChem CID 42411301) has the molecular formula C18H22N6S and a molecular weight of 354.48 g/mol. Its IUPAC name is 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine
PubChem CID42411301
Molecular FormulaC18H22N6S
Molecular Weight354.48 g/mol
Exact Mass354.16
IUPAC Name2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine
SMILESNc1nc(CSc2n[nH]c(CCC3CCCC3)n2)nc2ccccc12
InChIInChI=1S/C18H22N6S/c19-17-13-7-3-4-8-14(13)20-16(21-17)11-25-18-22-15(23-24-18)10-9-12-5-1-2-6-12/h3-4,7-8,12H,1-2,5-6,9-11H2,(H2,19,20,21)(H,22,23,24)
InChIKeyLEFGVHWPJQOWDI-UHFFFAOYSA-N
XLogP3.75
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine?
The IUPAC name of 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine (CID 42411301) is 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine.
What is the SMILES notation for 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine?
The canonical SMILES for 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine is Nc1nc(CSc2n[nH]c(CCC3CCCC3)n2)nc2ccccc12.
What is the InChIKey of 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine?
The InChIKey is LEFGVHWPJQOWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6S/c19-17-13-7-3-4-8-14(13)20-16(21-17)11-25-18-22-15(23-24-18)10-9-12-5-1-2-6-12/h3-4,7-8,12H,1-2,5-6,9-11H2,(H2,19,20,21)(H,22,23,24).
What are the key properties of 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine?
2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine has a molecular weight of 354.48 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-amine is sourced from PubChem (CID 42411301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).