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

C18H16FN5OS2 — CID 3557847

IUPAC2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(N)=O)C(c2cccs2)n2nc(SCc3ccccc3F)nc2N1
InChIInChI=1S/C18H16FN5OS2/c1-10-14(16(20)25)15(13-7-4-8-26-13)24-17(21-10)22-18(23-24)27-9-11-5-2-3-6-12(11)19/h2-8,15H,9H2,1H3,(H2,20,25)(H,21,22,23)
InChIKeyZQDWXILIPIWWTQ-UHFFFAOYSA-N
MW401.49 g/mol
LogP3.55
Rot. Bonds5

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

2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 3557847) has the molecular formula C18H16FN5OS2 and a molecular weight of 401.49 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID3557847
Molecular FormulaC18H16FN5OS2
Molecular Weight401.49 g/mol
Exact Mass401.08
IUPAC Name2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(N)=O)C(c2cccs2)n2nc(SCc3ccccc3F)nc2N1
InChIInChI=1S/C18H16FN5OS2/c1-10-14(16(20)25)15(13-7-4-8-26-13)24-17(21-10)22-18(23-24)27-9-11-5-2-3-6-12(11)19/h2-8,15H,9H2,1H3,(H2,20,25)(H,21,22,23)
InChIKeyZQDWXILIPIWWTQ-UHFFFAOYSA-N
XLogP3.55
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide with MolForge

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Related Compounds

5-Methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylic acid amide
CID 2792773
N-benzyl-5-methyl-7-(thiophen-2-yl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 666727
2-(benzylsulfanyl)-9-(thiophen-2-yl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 667050
5-methyl-7-(3-methyl-2-thienyl)-N-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 2792593
9-phenyl-6-(2-thienyl)-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 2983142
2-{[(2-Methylphenyl)methyl]sulfanyl}-9-(thiophen-2-YL)-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-B]quinazolin-8-one
CID 3238670
2-[(2-fluorobenzyl)thio]-9-thien-2-yl-5,6,7,9-tetrahydro[1,2,4]triazolo[5,1-b]quinazolin-8(4H)-one
CID 3243998
2-(Benzylsulfanyl)-5-methyl-N-(2-methylphenyl)-7-(thiophen-2-YL)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 4081869
N-(5-oxo-7-phenyl-3,5,6,7-tetrahydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thiophene-2-carboxamide
CID 663398
2-(Benzylsulfanyl)-5-methyl-7-[4-(propan-2-YL)phenyl]-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 3440597
2-(benzylsulfanyl)-5-methyl-N-phenyl-7-(thiophen-2-yl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 3473863
2-{[(2-Fluorophenyl)methyl]sulfanyl}-5-methyl-N-phenyl-7-(thiophen-2-YL)-4H,7H-[1,2,4]triazolo[1,5-A]pyrimidine-6-carboxamide
CID 4286321

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 3557847) is 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(N)=O)C(c2cccs2)n2nc(SCc3ccccc3F)nc2N1.
What is the InChIKey of 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is ZQDWXILIPIWWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5OS2/c1-10-14(16(20)25)15(13-7-4-8-26-13)24-17(21-10)22-18(23-24)27-9-11-5-2-3-6-12(11)19/h2-8,15H,9H2,1H3,(H2,20,25)(H,21,22,23).
What are the key properties of 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 401.49 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-7-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 3557847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).