1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-propyl-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea

C23H24ClN7O2 — CID 137017000

IUPAC1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-propyl-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea
SMILESCCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)NCc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C23H24ClN7O2/c1-2-9-30(13-21-28-20-10-18(24)7-8-19(20)22(32)29-21)23(33)26-11-16-3-5-17(6-4-16)12-31-15-25-14-27-31/h3-8,10,14-15H,2,9,11-13H2,1H3,(H,26,33)(H,28,29,32)
InChIKeyJOWKQXUAMRKOSB-UHFFFAOYSA-N
MW465.95 g/mol
LogP3.34
Rot. Bonds8

About 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-propyl-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea

1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-propyl-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea (PubChem CID 137017000) has the molecular formula C23H24ClN7O2 and a molecular weight of 465.95 g/mol. Its IUPAC name is 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-propyl-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-propyl-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea
PubChem CID137017000
Molecular FormulaC23H24ClN7O2
Molecular Weight465.95 g/mol
Exact Mass465.17
IUPAC Name1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-propyl-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea
SMILESCCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)NCc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C23H24ClN7O2/c1-2-9-30(13-21-28-20-10-18(24)7-8-19(20)22(32)29-21)23(33)26-11-16-3-5-17(6-4-16)12-31-15-25-14-27-31/h3-8,10,14-15H,2,9,11-13H2,1H3,(H,26,33)(H,28,29,32)
InChIKeyJOWKQXUAMRKOSB-UHFFFAOYSA-N
XLogP3.34
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.95
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-propyl-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-propyl-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea?
The IUPAC name of 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-propyl-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea (CID 137017000) is 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-propyl-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-propyl-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-propyl-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea is CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)NCc1ccc(Cn2cncn2)cc1.
What is the InChIKey of 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-propyl-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea?
The InChIKey is JOWKQXUAMRKOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN7O2/c1-2-9-30(13-21-28-20-10-18(24)7-8-19(20)22(32)29-21)23(33)26-11-16-3-5-17(6-4-16)12-31-15-25-14-27-31/h3-8,10,14-15H,2,9,11-13H2,1H3,(H,26,33)(H,28,29,32).
What are the key properties of 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-propyl-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea?
1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-propyl-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea has a molecular weight of 465.95 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-1-propyl-3-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]urea is sourced from PubChem (CID 137017000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).