2-[[4-(4-fluorophenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]methylsulfanyl]pyrimidine

C16H16FN5S2 — CID 2145137

IUPAC2-[[4-(4-fluorophenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]methylsulfanyl]pyrimidine
SMILESCCCSc1nnc(CSc2ncccn2)n1-c1ccc(F)cc1
InChIInChI=1S/C16H16FN5S2/c1-2-10-23-16-21-20-14(11-24-15-18-8-3-9-19-15)22(16)13-6-4-12(17)5-7-13/h3-9H,2,10-11H2,1H3
InChIKeyUCBXDICDYVXJGG-UHFFFAOYSA-N
MW361.47 g/mol
LogP3.99
Rot. Bonds7

About 2-[[4-(4-fluorophenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]methylsulfanyl]pyrimidine

2-[[4-(4-fluorophenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]methylsulfanyl]pyrimidine (PubChem CID 2145137) has the molecular formula C16H16FN5S2 and a molecular weight of 361.47 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]methylsulfanyl]pyrimidine.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]methylsulfanyl]pyrimidine
PubChem CID2145137
Molecular FormulaC16H16FN5S2
Molecular Weight361.47 g/mol
Exact Mass361.08
IUPAC Name2-[[4-(4-fluorophenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]methylsulfanyl]pyrimidine
SMILESCCCSc1nnc(CSc2ncccn2)n1-c1ccc(F)cc1
InChIInChI=1S/C16H16FN5S2/c1-2-10-23-16-21-20-14(11-24-15-18-8-3-9-19-15)22(16)13-6-4-12(17)5-7-13/h3-9H,2,10-11H2,1H3
InChIKeyUCBXDICDYVXJGG-UHFFFAOYSA-N
XLogP3.99
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4-Methyl-5-((2-methylbenzyl)thio)-4H-1,2,4-triazol-3-YL)pyridine
CID 937411
4-(4-Ethyl-5-((3-fluorobenzyl)thio)-4H-1,2,4-triazol-3-YL)pyridine
CID 931757
4-(5-((4-Fluorobenzyl)thio)-4-methyl-4H-1,2,4-triazol-3-YL)pyridine
CID 937714
N-(2,4-difluorophenyl)-2-{[4-methyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 1265808
3-((2-Fluorobenzyl)thio)-5-(3-pyridinyl)-4H-1,2,4-triazol-4-amine
CID 931631
4-(4-Ethyl-5-((2-fluorobenzyl)thio)-4H-1,2,4-triazol-3-YL)pyridine
CID 933155
3-((4-Fluorobenzyl)thio)-5-(3-pyridinyl)-4H-1,2,4-triazol-4-amine
CID 937065
3-(4-Ethyl-5-((3-fluorobenzyl)thio)-4H-1,2,4-triazol-3-YL)pyridine
CID 933308
3-[(3-Fluorophenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine
CID 932888
4-{5-[(3-fluorobenzyl)sulfanyl]-4-methyl-4H-1,2,4-triazol-3-yl}pyridine
CID 936160
2-{[(4-Methyl-5-phenyl-1,2,4-triazol-3-YL)sulfanyl]methyl}pyridine
CID 1435169
6-methyl-3-pyridin-2-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 662615

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]methylsulfanyl]pyrimidine?
The IUPAC name of 2-[[4-(4-fluorophenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]methylsulfanyl]pyrimidine (CID 2145137) is 2-[[4-(4-fluorophenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]methylsulfanyl]pyrimidine.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]methylsulfanyl]pyrimidine?
The canonical SMILES for 2-[[4-(4-fluorophenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]methylsulfanyl]pyrimidine is CCCSc1nnc(CSc2ncccn2)n1-c1ccc(F)cc1.
What is the InChIKey of 2-[[4-(4-fluorophenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]methylsulfanyl]pyrimidine?
The InChIKey is UCBXDICDYVXJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5S2/c1-2-10-23-16-21-20-14(11-24-15-18-8-3-9-19-15)22(16)13-6-4-12(17)5-7-13/h3-9H,2,10-11H2,1H3.
What are the key properties of 2-[[4-(4-fluorophenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]methylsulfanyl]pyrimidine?
2-[[4-(4-fluorophenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]methylsulfanyl]pyrimidine has a molecular weight of 361.47 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]methylsulfanyl]pyrimidine is sourced from PubChem (CID 2145137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).