3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylsulfanyl]-4-pentyl-1H-1,2,4-triazol-5-one

C14H16ClF3N4OS — CID 2746205

IUPAC3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylsulfanyl]-4-pentyl-1H-1,2,4-triazol-5-one
SMILESCCCCCn1c(SCc2ncc(C(F)(F)F)cc2Cl)n[nH]c1=O
InChIInChI=1S/C14H16ClF3N4OS/c1-2-3-4-5-22-12(23)20-21-13(22)24-8-11-10(15)6-9(7-19-11)14(16,17)18/h6-7H,2-5,8H2,1H3,(H,20,23)
InChIKeyWTPKQYRHKXJJQU-UHFFFAOYSA-N
MW380.82 g/mol
LogP4.12
Rot. Bonds7

About 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylsulfanyl]-4-pentyl-1H-1,2,4-triazol-5-one

3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylsulfanyl]-4-pentyl-1H-1,2,4-triazol-5-one (PubChem CID 2746205) has the molecular formula C14H16ClF3N4OS and a molecular weight of 380.82 g/mol. Its IUPAC name is 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylsulfanyl]-4-pentyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylsulfanyl]-4-pentyl-1H-1,2,4-triazol-5-one
PubChem CID2746205
Molecular FormulaC14H16ClF3N4OS
Molecular Weight380.82 g/mol
Exact Mass380.07
IUPAC Name3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylsulfanyl]-4-pentyl-1H-1,2,4-triazol-5-one
SMILESCCCCCn1c(SCc2ncc(C(F)(F)F)cc2Cl)n[nH]c1=O
InChIInChI=1S/C14H16ClF3N4OS/c1-2-3-4-5-22-12(23)20-21-13(22)24-8-11-10(15)6-9(7-19-11)14(16,17)18/h6-7H,2-5,8H2,1H3,(H,20,23)
InChIKeyWTPKQYRHKXJJQU-UHFFFAOYSA-N
XLogP4.12
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.82
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylsulfanyl]-4-pentyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylsulfanyl]-4-pentyl-1H-1,2,4-triazol-5-one (CID 2746205) is 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylsulfanyl]-4-pentyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylsulfanyl]-4-pentyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylsulfanyl]-4-pentyl-1H-1,2,4-triazol-5-one is CCCCCn1c(SCc2ncc(C(F)(F)F)cc2Cl)n[nH]c1=O.
What is the InChIKey of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylsulfanyl]-4-pentyl-1H-1,2,4-triazol-5-one?
The InChIKey is WTPKQYRHKXJJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF3N4OS/c1-2-3-4-5-22-12(23)20-21-13(22)24-8-11-10(15)6-9(7-19-11)14(16,17)18/h6-7H,2-5,8H2,1H3,(H,20,23).
What are the key properties of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylsulfanyl]-4-pentyl-1H-1,2,4-triazol-5-one?
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylsulfanyl]-4-pentyl-1H-1,2,4-triazol-5-one has a molecular weight of 380.82 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methylsulfanyl]-4-pentyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 2746205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).