2-[[5-(1-adamantyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one

C21H23N5OS — CID 137153641

IUPAC2-[[5-(1-adamantyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSc2n[nH]c(C34CC5CC(CC(C5)C3)C4)n2)nc2ccccc12
InChIInChI=1S/C21H23N5OS/c27-18-15-3-1-2-4-16(15)22-17(23-18)11-28-20-24-19(25-26-20)21-8-12-5-13(9-21)7-14(6-12)10-21/h1-4,12-14H,5-11H2,(H,22,23,27)(H,24,25,26)
InChIKeyDILBKYMBMFKZAX-UHFFFAOYSA-N
MW393.52 g/mol
LogP3.80
Rot. Bonds4

About 2-[[5-(1-adamantyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one

2-[[5-(1-adamantyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one (PubChem CID 137153641) has the molecular formula C21H23N5OS and a molecular weight of 393.52 g/mol. Its IUPAC name is 2-[[5-(1-adamantyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[5-(1-adamantyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
PubChem CID137153641
Molecular FormulaC21H23N5OS
Molecular Weight393.52 g/mol
Exact Mass393.16
IUPAC Name2-[[5-(1-adamantyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(CSc2n[nH]c(C34CC5CC(CC(C5)C3)C4)n2)nc2ccccc12
InChIInChI=1S/C21H23N5OS/c27-18-15-3-1-2-4-16(15)22-17(23-18)11-28-20-24-19(25-26-20)21-8-12-5-13(9-21)7-14(6-12)10-21/h1-4,12-14H,5-11H2,(H,22,23,27)(H,24,25,26)
InChIKeyDILBKYMBMFKZAX-UHFFFAOYSA-N
XLogP3.80
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[5-(1-adamantyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one with MolForge

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Related Compounds

2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135467291
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135766712
2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135589948
2-[[1-adamantylmethyl(methyl)amino]methyl]-3H-quinazolin-4-one
CID 135799564
2-[(2-fluorophenyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135808810
N-[4-(1-adamantyl)phenyl]-2-[(4-oxo-3H-quinazolin-2-yl)methoxy]acetamide
CID 135893565
3-(1-adamantyl)-2H-indazole
CID 118536032
2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 135519433
2-[[2,2-dimethyl-3-[(4-oxo-3H-quinazolin-2-yl)methyl]cyclobutyl]methyl]-3H-quinazolin-4-one
CID 137187410
4-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]benzaldehyde
CID 136713861
2-[[4-(aminomethyl)phenyl]sulfanylmethyl]-3H-quinazolin-4-one
CID 136713863
2-[(6-methoxy-4-methylquinazolin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135747470

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1-adamantyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[5-(1-adamantyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one (CID 137153641) is 2-[[5-(1-adamantyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[5-(1-adamantyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[5-(1-adamantyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one is O=c1[nH]c(CSc2n[nH]c(C34CC5CC(CC(C5)C3)C4)n2)nc2ccccc12.
What is the InChIKey of 2-[[5-(1-adamantyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one?
The InChIKey is DILBKYMBMFKZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5OS/c27-18-15-3-1-2-4-16(15)22-17(23-18)11-28-20-24-19(25-26-20)21-8-12-5-13(9-21)7-14(6-12)10-21/h1-4,12-14H,5-11H2,(H,22,23,27)(H,24,25,26).
What are the key properties of 2-[[5-(1-adamantyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one?
2-[[5-(1-adamantyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one has a molecular weight of 393.52 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1-adamantyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 137153641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).