7-chloro-N-[(E)-1-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethylideneamino]quinazolin-4-amine

C17H13ClN8 — CID 167508660

IUPAC7-chloro-N-[(E)-1-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethylideneamino]quinazolin-4-amine
SMILESC/C(=N\Nc1ncnc2cc(Cl)ccc12)c1ccc(-n2cncn2)nc1
InChIInChI=1S/C17H13ClN8/c1-11(12-2-5-16(20-7-12)26-10-19-8-23-26)24-25-17-14-4-3-13(18)6-15(14)21-9-22-17/h2-10H,1H3,(H,21,22,25)/b24-11+
InChIKeyIRJBBIOVOFEVOL-BHGWPJFGSA-N
MW364.80 g/mol
LogP3.10
Rot. Bonds4

About 7-chloro-N-[(E)-1-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethylideneamino]quinazolin-4-amine

7-chloro-N-[(E)-1-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethylideneamino]quinazolin-4-amine (PubChem CID 167508660) has the molecular formula C17H13ClN8 and a molecular weight of 364.80 g/mol. Its IUPAC name is 7-chloro-N-[(E)-1-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethylideneamino]quinazolin-4-amine.

Molecular Properties

Compound Name7-chloro-N-[(E)-1-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethylideneamino]quinazolin-4-amine
PubChem CID167508660
Molecular FormulaC17H13ClN8
Molecular Weight364.80 g/mol
Exact Mass364.10
IUPAC Name7-chloro-N-[(E)-1-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethylideneamino]quinazolin-4-amine
SMILESC/C(=N\Nc1ncnc2cc(Cl)ccc12)c1ccc(-n2cncn2)nc1
InChIInChI=1S/C17H13ClN8/c1-11(12-2-5-16(20-7-12)26-10-19-8-23-26)24-25-17-14-4-3-13(18)6-15(14)21-9-22-17/h2-10H,1H3,(H,21,22,25)/b24-11+
InChIKeyIRJBBIOVOFEVOL-BHGWPJFGSA-N
XLogP3.10
TPSA93.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.80
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[(E)-1-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethylideneamino]quinazolin-4-amine?
The IUPAC name of 7-chloro-N-[(E)-1-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethylideneamino]quinazolin-4-amine (CID 167508660) is 7-chloro-N-[(E)-1-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethylideneamino]quinazolin-4-amine.
What is the SMILES notation for 7-chloro-N-[(E)-1-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethylideneamino]quinazolin-4-amine?
The canonical SMILES for 7-chloro-N-[(E)-1-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethylideneamino]quinazolin-4-amine is C/C(=N\Nc1ncnc2cc(Cl)ccc12)c1ccc(-n2cncn2)nc1.
What is the InChIKey of 7-chloro-N-[(E)-1-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethylideneamino]quinazolin-4-amine?
The InChIKey is IRJBBIOVOFEVOL-BHGWPJFGSA-N. The full InChI is InChI=1S/C17H13ClN8/c1-11(12-2-5-16(20-7-12)26-10-19-8-23-26)24-25-17-14-4-3-13(18)6-15(14)21-9-22-17/h2-10H,1H3,(H,21,22,25)/b24-11+.
What are the key properties of 7-chloro-N-[(E)-1-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethylideneamino]quinazolin-4-amine?
7-chloro-N-[(E)-1-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethylideneamino]quinazolin-4-amine has a molecular weight of 364.80 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[(E)-1-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]ethylideneamino]quinazolin-4-amine is sourced from PubChem (CID 167508660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).