2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4aH-quinazolin-4-one

C23H25N5O2S — CID 78295757

IUPAC2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4aH-quinazolin-4-one
SMILESCOc1ccc(CCCc2nnc(SCC3=NC(=O)C4C=CC=CC4=N3)n2C)c(C)c1
InChIInChI=1S/C23H25N5O2S/c1-15-13-17(30-3)12-11-16(15)7-6-10-21-26-27-23(28(21)2)31-14-20-24-19-9-5-4-8-18(19)22(29)25-20/h4-5,8-9,11-13,18H,6-7,10,14H2,1-3H3
InChIKeyVEPZMMSZKRYUJX-UHFFFAOYSA-N
MW435.55 g/mol
LogP3.52
Rot. Bonds8

About 2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4aH-quinazolin-4-one

2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4aH-quinazolin-4-one (PubChem CID 78295757) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is 2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4aH-quinazolin-4-one.

Molecular Properties

Compound Name2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4aH-quinazolin-4-one
PubChem CID78295757
Molecular FormulaC23H25N5O2S
Molecular Weight435.55 g/mol
Exact Mass435.17
IUPAC Name2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4aH-quinazolin-4-one
SMILESCOc1ccc(CCCc2nnc(SCC3=NC(=O)C4C=CC=CC4=N3)n2C)c(C)c1
InChIInChI=1S/C23H25N5O2S/c1-15-13-17(30-3)12-11-16(15)7-6-10-21-26-27-23(28(21)2)31-14-20-24-19-9-5-4-8-18(19)22(29)25-20/h4-5,8-9,11-13,18H,6-7,10,14H2,1-3H3
InChIKeyVEPZMMSZKRYUJX-UHFFFAOYSA-N
XLogP3.52
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4aH-quinazolin-4-one with MolForge

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

Launch Full Analysis

Related Compounds

3-[3-(4-methoxy-2-methylphenyl)propyl]-5-[2-(2-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazole
CID 5042767
2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 5037547
N-(4-fluorophenyl)-2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4021925
N-(4-chloro-2-methylphenyl)-2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3623328
N-(3-chlorophenyl)-2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4672124
3-[(4-fluorophenyl)methylsulfanyl]-5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazole
CID 3998723
3-[(2-chlorophenyl)methylsulfanyl]-5-[3-(4-methoxy-3-methylphenyl)propyl]-4-methyl-1,2,4-triazole
CID 126354880
3-ethyl-5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19716313
[5-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 65322968
6-(4-methoxy-2-methylphenyl)-2-methylhexan-3-amine
CID 83936392
N-(4-bromo-2,3-dimethylphenyl)-2-[[5-[3-(4-methoxyphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2212676
1-[5-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride
CID 154905267

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4aH-quinazolin-4-one?
The IUPAC name of 2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4aH-quinazolin-4-one (CID 78295757) is 2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4aH-quinazolin-4-one.
What is the SMILES notation for 2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4aH-quinazolin-4-one?
The canonical SMILES for 2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4aH-quinazolin-4-one is COc1ccc(CCCc2nnc(SCC3=NC(=O)C4C=CC=CC4=N3)n2C)c(C)c1.
What is the InChIKey of 2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4aH-quinazolin-4-one?
The InChIKey is VEPZMMSZKRYUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S/c1-15-13-17(30-3)12-11-16(15)7-6-10-21-26-27-23(28(21)2)31-14-20-24-19-9-5-4-8-18(19)22(29)25-20/h4-5,8-9,11-13,18H,6-7,10,14H2,1-3H3.
What are the key properties of 2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4aH-quinazolin-4-one?
2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4aH-quinazolin-4-one has a molecular weight of 435.55 g/mol, XLogP of 3.52, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-(4-methoxy-2-methylphenyl)propyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4aH-quinazolin-4-one is sourced from PubChem (CID 78295757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).