3,3,3-trifluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-amine

C5H7F3N4S — CID 43753003

IUPAC3,3,3-trifluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-amine
SMILESNCC(Sc1ncn[nH]1)C(F)(F)F
InChIInChI=1S/C5H7F3N4S/c6-5(7,8)3(1-9)13-4-10-2-11-12-4/h2-3H,1,9H2,(H,10,11,12)
InChIKeyKKRVRTLEJKDSQU-UHFFFAOYSA-N
MW212.20 g/mol
LogP0.79
Rot. Bonds3

About 3,3,3-trifluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-amine

3,3,3-trifluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-amine (PubChem CID 43753003) has the molecular formula C5H7F3N4S and a molecular weight of 212.20 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-amine.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-amine
PubChem CID43753003
Molecular FormulaC5H7F3N4S
Molecular Weight212.20 g/mol
Exact Mass212.03
IUPAC Name3,3,3-trifluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-amine
SMILESNCC(Sc1ncn[nH]1)C(F)(F)F
InChIInChI=1S/C5H7F3N4S/c6-5(7,8)3(1-9)13-4-10-2-11-12-4/h2-3H,1,9H2,(H,10,11,12)
InChIKeyKKRVRTLEJKDSQU-UHFFFAOYSA-N
XLogP0.79
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-amine?
The IUPAC name of 3,3,3-trifluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-amine (CID 43753003) is 3,3,3-trifluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-amine.
What is the SMILES notation for 3,3,3-trifluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-amine?
The canonical SMILES for 3,3,3-trifluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-amine is NCC(Sc1ncn[nH]1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-amine?
The InChIKey is KKRVRTLEJKDSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3N4S/c6-5(7,8)3(1-9)13-4-10-2-11-12-4/h2-3H,1,9H2,(H,10,11,12).
What are the key properties of 3,3,3-trifluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-amine?
3,3,3-trifluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-amine has a molecular weight of 212.20 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-amine is sourced from PubChem (CID 43753003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).