[5-(difluoromethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine

C7H12F2N4S — CID 63313884

IUPAC[5-(difluoromethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine
SMILESCCCn1c(CN)nnc1SC(F)F
InChIInChI=1S/C7H12F2N4S/c1-2-3-13-5(4-10)11-12-7(13)14-6(8)9/h6H,2-4,10H2,1H3
InChIKeyPQPINGHKNDCWOP-UHFFFAOYSA-N
MW222.26 g/mol
LogP1.46
Rot. Bonds5

About [5-(difluoromethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine

[5-(difluoromethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine (PubChem CID 63313884) has the molecular formula C7H12F2N4S and a molecular weight of 222.26 g/mol. Its IUPAC name is [5-(difluoromethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-(difluoromethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine
PubChem CID63313884
Molecular FormulaC7H12F2N4S
Molecular Weight222.26 g/mol
Exact Mass222.08
IUPAC Name[5-(difluoromethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine
SMILESCCCn1c(CN)nnc1SC(F)F
InChIInChI=1S/C7H12F2N4S/c1-2-3-13-5(4-10)11-12-7(13)14-6(8)9/h6H,2-4,10H2,1H3
InChIKeyPQPINGHKNDCWOP-UHFFFAOYSA-N
XLogP1.46
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl)methanamine dihydrochloride
CID 75480384
2-(4-Methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethanamine
CID 1448424
[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methanamine
CID 33752720
(5-(Ethylthio)-4-methyl-4h-1,2,4-triazol-3-yl)methanamine
CID 63315756
4-Ethyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole
CID 18931520
3-Methylsulfanyl-4-propan-2-yl-5-(trifluoromethyl)-1,2,4-triazole
CID 21395385
3-Methylsulfanyl-4-propyl-5-(trifluoromethyl)-1,2,4-triazole
CID 21395396
4-Butyl-3-methylsulfanyl-5-(trifluoromethyl)-1,2,4-triazole
CID 21395419
[4-Propyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methanamine
CID 112593739
N-[[4-propyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine
CID 144812608
ethane;N-[[4-ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]propan-1-amine
CID 144812761
(6S)-6-methyl-3-(trifluoromethylsulfanyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;hydrochloride
CID 179054028

Frequently Asked Questions

What is the IUPAC name of [5-(difluoromethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-(difluoromethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine (CID 63313884) is [5-(difluoromethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-(difluoromethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-(difluoromethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine is CCCn1c(CN)nnc1SC(F)F.
What is the InChIKey of [5-(difluoromethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is PQPINGHKNDCWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2N4S/c1-2-3-13-5(4-10)11-12-7(13)14-6(8)9/h6H,2-4,10H2,1H3.
What are the key properties of [5-(difluoromethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine?
[5-(difluoromethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 222.26 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(difluoromethylsulfanyl)-4-propyl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 63313884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).