2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluoroaniline

C14H15FN4S — CID 60789698

IUPAC2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluoroaniline
SMILESNc1c(F)cccc1Sc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C14H15FN4S/c15-10-2-1-3-11(12(10)16)20-14-18-17-13(8-4-5-8)19(14)9-6-7-9/h1-3,8-9H,4-7,16H2
InChIKeySESVRKPQKSKISU-UHFFFAOYSA-N
MW290.37 g/mol
LogP3.36
Rot. Bonds4

About 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluoroaniline

2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluoroaniline (PubChem CID 60789698) has the molecular formula C14H15FN4S and a molecular weight of 290.37 g/mol. Its IUPAC name is 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluoroaniline.

Molecular Properties

Compound Name2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluoroaniline
PubChem CID60789698
Molecular FormulaC14H15FN4S
Molecular Weight290.37 g/mol
Exact Mass290.10
IUPAC Name2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluoroaniline
SMILESNc1c(F)cccc1Sc1nnc(C2CC2)n1C1CC1
InChIInChI=1S/C14H15FN4S/c15-10-2-1-3-11(12(10)16)20-14-18-17-13(8-4-5-8)19(14)9-6-7-9/h1-3,8-9H,4-7,16H2
InChIKeySESVRKPQKSKISU-UHFFFAOYSA-N
XLogP3.36
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-iodoaniline
CID 66082360
5-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]aniline
CID 28557061
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
CID 28601951
3-chloro-6-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]pyridazine
CID 43243246
2-fluoro-6-(1-methyltetrazol-5-yl)sulfanylaniline
CID 60789334
2,6-dichloro-3-[(5-cyclobutyl-4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]pyridine
CID 130364508
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-5-methylpyridin-4-amine
CID 83267070
5-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-ethyl-3-methylpyrazol-4-amine
CID 66011136
6-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]pyridazine-3-carbonitrile
CID 133434187
5-chloro-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]aniline
CID 62101926
3,4-dicyclopropyl-5-[(2,3-dichlorophenyl)methylsulfanyl]-1,2,4-triazole
CID 130364519
3-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]pyrazine-2-carboximidamide
CID 62685597

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluoroaniline?
The IUPAC name of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluoroaniline (CID 60789698) is 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluoroaniline.
What is the SMILES notation for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluoroaniline?
The canonical SMILES for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluoroaniline is Nc1c(F)cccc1Sc1nnc(C2CC2)n1C1CC1.
What is the InChIKey of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluoroaniline?
The InChIKey is SESVRKPQKSKISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4S/c15-10-2-1-3-11(12(10)16)20-14-18-17-13(8-4-5-8)19(14)9-6-7-9/h1-3,8-9H,4-7,16H2.
What are the key properties of 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluoroaniline?
2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluoroaniline has a molecular weight of 290.37 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluoroaniline is sourced from PubChem (CID 60789698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).