N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-thiophen-2-ylquinazolin-4-amine

C18H16N6S — CID 24590562

IUPACN-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-thiophen-2-ylquinazolin-4-amine
SMILESc1csc(-c2nc(NCc3nnc4n3CCC4)c3ccccc3n2)c1
InChIInChI=1S/C18H16N6S/c1-2-6-13-12(5-1)17(21-18(20-13)14-7-4-10-25-14)19-11-16-23-22-15-8-3-9-24(15)16/h1-2,4-7,10H,3,8-9,11H2,(H,19,20,21)
InChIKeyFOHPJYMATZBBKT-UHFFFAOYSA-N
MW348.44 g/mol
LogP3.51
Rot. Bonds4

About N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-thiophen-2-ylquinazolin-4-amine

N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-thiophen-2-ylquinazolin-4-amine (PubChem CID 24590562) has the molecular formula C18H16N6S and a molecular weight of 348.44 g/mol. Its IUPAC name is N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-thiophen-2-ylquinazolin-4-amine.

Molecular Properties

Compound NameN-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-thiophen-2-ylquinazolin-4-amine
PubChem CID24590562
Molecular FormulaC18H16N6S
Molecular Weight348.44 g/mol
Exact Mass348.12
IUPAC NameN-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-thiophen-2-ylquinazolin-4-amine
SMILESc1csc(-c2nc(NCc3nnc4n3CCC4)c3ccccc3n2)c1
InChIInChI=1S/C18H16N6S/c1-2-6-13-12(5-1)17(21-18(20-13)14-7-4-10-25-14)19-11-16-23-22-15-8-3-9-24(15)16/h1-2,4-7,10H,3,8-9,11H2,(H,19,20,21)
InChIKeyFOHPJYMATZBBKT-UHFFFAOYSA-N
XLogP3.51
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-thiophen-2-ylquinazolin-4-amine?
The IUPAC name of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-thiophen-2-ylquinazolin-4-amine (CID 24590562) is N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-thiophen-2-ylquinazolin-4-amine.
What is the SMILES notation for N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-thiophen-2-ylquinazolin-4-amine?
The canonical SMILES for N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-thiophen-2-ylquinazolin-4-amine is c1csc(-c2nc(NCc3nnc4n3CCC4)c3ccccc3n2)c1.
What is the InChIKey of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-thiophen-2-ylquinazolin-4-amine?
The InChIKey is FOHPJYMATZBBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6S/c1-2-6-13-12(5-1)17(21-18(20-13)14-7-4-10-25-14)19-11-16-23-22-15-8-3-9-24(15)16/h1-2,4-7,10H,3,8-9,11H2,(H,19,20,21).
What are the key properties of N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-thiophen-2-ylquinazolin-4-amine?
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-thiophen-2-ylquinazolin-4-amine has a molecular weight of 348.44 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2-thiophen-2-ylquinazolin-4-amine is sourced from PubChem (CID 24590562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).