3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide

C10H10FN5S — CID 104603206

IUPAC3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Sc2ncnn2C)c(F)c1
InChIInChI=1S/C10H10FN5S/c1-16-10(14-5-15-16)17-8-3-2-6(9(12)13)4-7(8)11/h2-5H,1H3,(H3,12,13)
InChIKeyMZQDPWRSWOJXNO-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.39
Rot. Bonds3

About 3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide

3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide (PubChem CID 104603206) has the molecular formula C10H10FN5S and a molecular weight of 251.29 g/mol. Its IUPAC name is 3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
PubChem CID104603206
Molecular FormulaC10H10FN5S
Molecular Weight251.29 g/mol
Exact Mass251.06
IUPAC Name3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Sc2ncnn2C)c(F)c1
InChIInChI=1S/C10H10FN5S/c1-16-10(14-5-15-16)17-8-3-2-6(9(12)13)4-7(8)11/h2-5H,1H3,(H3,12,13)
InChIKeyMZQDPWRSWOJXNO-UHFFFAOYSA-N
XLogP1.39
TPSA80.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-fluorobenzenecarboximidamide
CID 55223784
6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboximidamide
CID 104603204
(1R)-1-[3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanol
CID 113431911
4-(4-tert-butylphenyl)sulfanyl-3-fluorobenzenecarboximidamide
CID 43658611
5-fluoro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]aniline
CID 104602805
2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboximidamide
CID 104603201
4-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzenecarboximidamide
CID 104603240
3-chloro-N'-hydroxy-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide
CID 113431722
4-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridine-3-carboximidamide
CID 104603214
[5-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methanamine
CID 104603463
5,6-dimethyl-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pyridazine-4-carboximidamide
CID 104603193
3-fluoro-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide
CID 43658616

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide?
The IUPAC name of 3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide (CID 104603206) is 3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(Sc2ncnn2C)c(F)c1.
What is the InChIKey of 3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide?
The InChIKey is MZQDPWRSWOJXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FN5S/c1-16-10(14-5-15-16)17-8-3-2-6(9(12)13)4-7(8)11/h2-5H,1H3,(H3,12,13).
What are the key properties of 3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide?
3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide has a molecular weight of 251.29 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzenecarboximidamide is sourced from PubChem (CID 104603206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).