2-[(2-fluorophenyl)methylsulfanyl]-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C20H18FN5O2S — CID 4141381

IUPAC2-[(2-fluorophenyl)methylsulfanyl]-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(N)=O)C(c2ccc(O)cc2)n2nc(SCc3ccccc3F)nc2N1
InChIInChI=1S/C20H18FN5O2S/c1-11-16(18(22)28)17(12-6-8-14(27)9-7-12)26-19(23-11)24-20(25-26)29-10-13-4-2-3-5-15(13)21/h2-9,17,27H,10H2,1H3,(H2,22,28)(H,23,24,25)
InChIKeyUTNFNAFFLNCLCF-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.19
Rot. Bonds5

About 2-[(2-fluorophenyl)methylsulfanyl]-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

2-[(2-fluorophenyl)methylsulfanyl]-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 4141381) has the molecular formula C20H18FN5O2S and a molecular weight of 411.46 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methylsulfanyl]-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methylsulfanyl]-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID4141381
Molecular FormulaC20H18FN5O2S
Molecular Weight411.46 g/mol
Exact Mass411.12
IUPAC Name2-[(2-fluorophenyl)methylsulfanyl]-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(N)=O)C(c2ccc(O)cc2)n2nc(SCc3ccccc3F)nc2N1
InChIInChI=1S/C20H18FN5O2S/c1-11-16(18(22)28)17(12-6-8-14(27)9-7-12)26-19(23-11)24-20(25-26)29-10-13-4-2-3-5-15(13)21/h2-9,17,27H,10H2,1H3,(H2,22,28)(H,23,24,25)
InChIKeyUTNFNAFFLNCLCF-UHFFFAOYSA-N
XLogP3.19
TPSA106.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 4141381) is 2-[(2-fluorophenyl)methylsulfanyl]-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-[(2-fluorophenyl)methylsulfanyl]-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 2-[(2-fluorophenyl)methylsulfanyl]-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(N)=O)C(c2ccc(O)cc2)n2nc(SCc3ccccc3F)nc2N1.
What is the InChIKey of 2-[(2-fluorophenyl)methylsulfanyl]-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is UTNFNAFFLNCLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O2S/c1-11-16(18(22)28)17(12-6-8-14(27)9-7-12)26-19(23-11)24-20(25-26)29-10-13-4-2-3-5-15(13)21/h2-9,17,27H,10H2,1H3,(H2,22,28)(H,23,24,25).
What are the key properties of 2-[(2-fluorophenyl)methylsulfanyl]-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
2-[(2-fluorophenyl)methylsulfanyl]-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 411.46 g/mol, XLogP of 3.19, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methylsulfanyl]-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 4141381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).