N-[(4-fluorophenyl)methyl]-2-[(5-oxo-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide

C18H18FN5O2S — CID 136637286

IUPACN-[(4-fluorophenyl)methyl]-2-[(5-oxo-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
SMILESO=C(CSc1nnc2[nH]c(=O)c3c(n12)CCCC3)NCc1ccc(F)cc1
InChIInChI=1S/C18H18FN5O2S/c19-12-7-5-11(6-8-12)9-20-15(25)10-27-18-23-22-17-21-16(26)13-3-1-2-4-14(13)24(17)18/h5-8H,1-4,9-10H2,(H,20,25)(H,21,22,26)
InChIKeyCIURNQLPWAJJFQ-UHFFFAOYSA-N
MW387.44 g/mol
LogP1.84
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-2-[(5-oxo-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide

N-[(4-fluorophenyl)methyl]-2-[(5-oxo-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide (PubChem CID 136637286) has the molecular formula C18H18FN5O2S and a molecular weight of 387.44 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[(5-oxo-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[(5-oxo-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
PubChem CID136637286
Molecular FormulaC18H18FN5O2S
Molecular Weight387.44 g/mol
Exact Mass387.12
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[(5-oxo-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide
SMILESO=C(CSc1nnc2[nH]c(=O)c3c(n12)CCCC3)NCc1ccc(F)cc1
InChIInChI=1S/C18H18FN5O2S/c19-12-7-5-11(6-8-12)9-20-15(25)10-27-18-23-22-17-21-16(26)13-3-1-2-4-14(13)24(17)18/h5-8H,1-4,9-10H2,(H,20,25)(H,21,22,26)
InChIKeyCIURNQLPWAJJFQ-UHFFFAOYSA-N
XLogP1.84
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[(5-oxo-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[(5-oxo-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide (CID 136637286) is N-[(4-fluorophenyl)methyl]-2-[(5-oxo-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[(5-oxo-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[(5-oxo-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide is O=C(CSc1nnc2[nH]c(=O)c3c(n12)CCCC3)NCc1ccc(F)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[(5-oxo-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?
The InChIKey is CIURNQLPWAJJFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O2S/c19-12-7-5-11(6-8-12)9-20-15(25)10-27-18-23-22-17-21-16(26)13-3-1-2-4-14(13)24(17)18/h5-8H,1-4,9-10H2,(H,20,25)(H,21,22,26).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[(5-oxo-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide?
N-[(4-fluorophenyl)methyl]-2-[(5-oxo-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide has a molecular weight of 387.44 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-[(5-oxo-6,7,8,9-tetrahydro-4H-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]acetamide is sourced from PubChem (CID 136637286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).