4-(8-chloro-3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-N-prop-2-enylpiperazine-1-carboxamide

C23H22ClN7O — CID 46064592

IUPAC4-(8-chloro-3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-N-prop-2-enylpiperazine-1-carboxamide
SMILESC=CCNC(=O)N1CCN(c2nc3cc(Cl)ccc3c3nnc(-c4ccccc4)n23)CC1
InChIInChI=1S/C23H22ClN7O/c1-2-10-25-23(32)30-13-11-29(12-14-30)22-26-19-15-17(24)8-9-18(19)21-28-27-20(31(21)22)16-6-4-3-5-7-16/h2-9,15H,1,10-14H2,(H,25,32)
InChIKeyOVYBINPSEAWSQG-UHFFFAOYSA-N
MW447.93 g/mol
LogP3.62
Rot. Bonds4

About 4-(8-chloro-3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-N-prop-2-enylpiperazine-1-carboxamide

4-(8-chloro-3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-N-prop-2-enylpiperazine-1-carboxamide (PubChem CID 46064592) has the molecular formula C23H22ClN7O and a molecular weight of 447.93 g/mol. Its IUPAC name is 4-(8-chloro-3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-N-prop-2-enylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-(8-chloro-3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-N-prop-2-enylpiperazine-1-carboxamide
PubChem CID46064592
Molecular FormulaC23H22ClN7O
Molecular Weight447.93 g/mol
Exact Mass447.16
IUPAC Name4-(8-chloro-3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-N-prop-2-enylpiperazine-1-carboxamide
SMILESC=CCNC(=O)N1CCN(c2nc3cc(Cl)ccc3c3nnc(-c4ccccc4)n23)CC1
InChIInChI=1S/C23H22ClN7O/c1-2-10-25-23(32)30-13-11-29(12-14-30)22-26-19-15-17(24)8-9-18(19)21-28-27-20(31(21)22)16-6-4-3-5-7-16/h2-9,15H,1,10-14H2,(H,25,32)
InChIKeyOVYBINPSEAWSQG-UHFFFAOYSA-N
XLogP3.62
TPSA78.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.93
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(8-chloro-3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-N-prop-2-enylpiperazine-1-carboxamide?
The IUPAC name of 4-(8-chloro-3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-N-prop-2-enylpiperazine-1-carboxamide (CID 46064592) is 4-(8-chloro-3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-N-prop-2-enylpiperazine-1-carboxamide.
What is the SMILES notation for 4-(8-chloro-3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-N-prop-2-enylpiperazine-1-carboxamide?
The canonical SMILES for 4-(8-chloro-3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-N-prop-2-enylpiperazine-1-carboxamide is C=CCNC(=O)N1CCN(c2nc3cc(Cl)ccc3c3nnc(-c4ccccc4)n23)CC1.
What is the InChIKey of 4-(8-chloro-3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-N-prop-2-enylpiperazine-1-carboxamide?
The InChIKey is OVYBINPSEAWSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN7O/c1-2-10-25-23(32)30-13-11-29(12-14-30)22-26-19-15-17(24)8-9-18(19)21-28-27-20(31(21)22)16-6-4-3-5-7-16/h2-9,15H,1,10-14H2,(H,25,32).
What are the key properties of 4-(8-chloro-3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-N-prop-2-enylpiperazine-1-carboxamide?
4-(8-chloro-3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-N-prop-2-enylpiperazine-1-carboxamide has a molecular weight of 447.93 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-chloro-3-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)-N-prop-2-enylpiperazine-1-carboxamide is sourced from PubChem (CID 46064592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).