2-(3-ethanimidoyl-4-iminopentyl)-3H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione

C16H18N6S — CID 123439215

IUPAC2-(3-ethanimidoyl-4-iminopentyl)-3H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione
SMILES[H]/N=C(\C)C(CCc1nc2c3ccccc3nc(=S)n2[nH]1)/C(C)=N/[H]
InChIInChI=1S/C16H18N6S/c1-9(17)11(10(2)18)7-8-14-20-15-12-5-3-4-6-13(12)19-16(23)22(15)21-14/h3-6,11,17-18H,7-8H2,1-2H3,(H,20,21)/b17-9+,18-10+
InChIKeyGSZZVQIZFWCBHF-BEQMOXJMSA-N
MW326.43 g/mol
LogP3.57
Rot. Bonds5

About 2-(3-ethanimidoyl-4-iminopentyl)-3H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione

2-(3-ethanimidoyl-4-iminopentyl)-3H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione (PubChem CID 123439215) has the molecular formula C16H18N6S and a molecular weight of 326.43 g/mol. Its IUPAC name is 2-(3-ethanimidoyl-4-iminopentyl)-3H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione.

Molecular Properties

Compound Name2-(3-ethanimidoyl-4-iminopentyl)-3H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione
PubChem CID123439215
Molecular FormulaC16H18N6S
Molecular Weight326.43 g/mol
Exact Mass326.13
IUPAC Name2-(3-ethanimidoyl-4-iminopentyl)-3H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione
SMILES[H]/N=C(\C)C(CCc1nc2c3ccccc3nc(=S)n2[nH]1)/C(C)=N/[H]
InChIInChI=1S/C16H18N6S/c1-9(17)11(10(2)18)7-8-14-20-15-12-5-3-4-6-13(12)19-16(23)22(15)21-14/h3-6,11,17-18H,7-8H2,1-2H3,(H,20,21)/b17-9+,18-10+
InChIKeyGSZZVQIZFWCBHF-BEQMOXJMSA-N
XLogP3.57
TPSA93.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethanimidoyl-4-iminopentyl)-3H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione?
The IUPAC name of 2-(3-ethanimidoyl-4-iminopentyl)-3H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione (CID 123439215) is 2-(3-ethanimidoyl-4-iminopentyl)-3H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione.
What is the SMILES notation for 2-(3-ethanimidoyl-4-iminopentyl)-3H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione?
The canonical SMILES for 2-(3-ethanimidoyl-4-iminopentyl)-3H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione is [H]/N=C(\C)C(CCc1nc2c3ccccc3nc(=S)n2[nH]1)/C(C)=N/[H].
What is the InChIKey of 2-(3-ethanimidoyl-4-iminopentyl)-3H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione?
The InChIKey is GSZZVQIZFWCBHF-BEQMOXJMSA-N. The full InChI is InChI=1S/C16H18N6S/c1-9(17)11(10(2)18)7-8-14-20-15-12-5-3-4-6-13(12)19-16(23)22(15)21-14/h3-6,11,17-18H,7-8H2,1-2H3,(H,20,21)/b17-9+,18-10+.
What are the key properties of 2-(3-ethanimidoyl-4-iminopentyl)-3H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione?
2-(3-ethanimidoyl-4-iminopentyl)-3H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione has a molecular weight of 326.43 g/mol, XLogP of 3.57, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethanimidoyl-4-iminopentyl)-3H-[1,2,4]triazolo[1,5-c]quinazoline-5-thione is sourced from PubChem (CID 123439215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).