5-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]pentan-1-ol

C14H16F3N3O2S2 — CID 60613869

IUPAC5-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]pentan-1-ol
SMILESOCCCCCSc1nnc(Nc2ccc(OC(F)(F)F)cc2)s1
InChIInChI=1S/C14H16F3N3O2S2/c15-14(16,17)22-11-6-4-10(5-7-11)18-12-19-20-13(24-12)23-9-3-1-2-8-21/h4-7,21H,1-3,8-9H2,(H,18,19)
InChIKeyNBSGYWDFQPAYPS-UHFFFAOYSA-N
MW379.43 g/mol
LogP4.43
Rot. Bonds9

About 5-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]pentan-1-ol

5-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]pentan-1-ol (PubChem CID 60613869) has the molecular formula C14H16F3N3O2S2 and a molecular weight of 379.43 g/mol. Its IUPAC name is 5-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]pentan-1-ol.

Molecular Properties

Compound Name5-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]pentan-1-ol
PubChem CID60613869
Molecular FormulaC14H16F3N3O2S2
Molecular Weight379.43 g/mol
Exact Mass379.06
IUPAC Name5-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]pentan-1-ol
SMILESOCCCCCSc1nnc(Nc2ccc(OC(F)(F)F)cc2)s1
InChIInChI=1S/C14H16F3N3O2S2/c15-14(16,17)22-11-6-4-10(5-7-11)18-12-19-20-13(24-12)23-9-3-1-2-8-21/h4-7,21H,1-3,8-9H2,(H,18,19)
InChIKeyNBSGYWDFQPAYPS-UHFFFAOYSA-N
XLogP4.43
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7561654
N-(2-cyanophenyl)-3-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 24589589
2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile
CID 7571659
N-[4-(trifluoromethoxy)phenyl]-5-[6-(trifluoromethyl)pyridazin-3-yl]sulfanyl-1,3,4-thiadiazol-2-amine
CID 133416476
4-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanenitrile
CID 7863581
N-(2,5-dimethoxyphenyl)-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 30084618
4-[2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]ethoxy]benzoic acid
CID 28916143
N-(cyanomethyl)-N-phenyl-2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 30084938
5-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]pentan-1-ol
CID 60613691
N-(4-ethylphenyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 134093060
4-(trifluoromethoxy)-N-[4-(trifluoromethoxy)phenyl]aniline
CID 87491792
5-(2-phenoxyethylsulfanyl)-N-phenyl-1,3,4-thiadiazol-2-amine
CID 2161516

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]pentan-1-ol?
The IUPAC name of 5-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]pentan-1-ol (CID 60613869) is 5-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]pentan-1-ol.
What is the SMILES notation for 5-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]pentan-1-ol?
The canonical SMILES for 5-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]pentan-1-ol is OCCCCCSc1nnc(Nc2ccc(OC(F)(F)F)cc2)s1.
What is the InChIKey of 5-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]pentan-1-ol?
The InChIKey is NBSGYWDFQPAYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O2S2/c15-14(16,17)22-11-6-4-10(5-7-11)18-12-19-20-13(24-12)23-9-3-1-2-8-21/h4-7,21H,1-3,8-9H2,(H,18,19).
What are the key properties of 5-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]pentan-1-ol?
5-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]pentan-1-ol has a molecular weight of 379.43 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanyl]pentan-1-ol is sourced from PubChem (CID 60613869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).