(3S,4S)-4-fluoro-1-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-3-amine

C7H12FN5 — CID 169218946

IUPAC(3S,4S)-4-fluoro-1-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-3-amine
SMILESCc1nc(N2C[C@H](N)[C@@H](F)C2)n[nH]1
InChIInChI=1S/C7H12FN5/c1-4-10-7(12-11-4)13-2-5(8)6(9)3-13/h5-6H,2-3,9H2,1H3,(H,10,11,12)/t5-,6-/m0/s1
InChIKeyKLXKGWJFDXIQKK-WDSKDSINSA-N
MW185.21 g/mol
LogP-0.40
Rot. Bonds1

About (3S,4S)-4-fluoro-1-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-3-amine

(3S,4S)-4-fluoro-1-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-3-amine (PubChem CID 169218946) has the molecular formula C7H12FN5 and a molecular weight of 185.21 g/mol. Its IUPAC name is (3S,4S)-4-fluoro-1-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4S)-4-fluoro-1-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-3-amine
PubChem CID169218946
Molecular FormulaC7H12FN5
Molecular Weight185.21 g/mol
Exact Mass185.11
IUPAC Name(3S,4S)-4-fluoro-1-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-3-amine
SMILESCc1nc(N2C[C@H](N)[C@@H](F)C2)n[nH]1
InChIInChI=1S/C7H12FN5/c1-4-10-7(12-11-4)13-2-5(8)6(9)3-13/h5-6H,2-3,9H2,1H3,(H,10,11,12)/t5-,6-/m0/s1
InChIKeyKLXKGWJFDXIQKK-WDSKDSINSA-N
XLogP-0.40
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.21
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-fluoro-1-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-3-amine?
The IUPAC name of (3S,4S)-4-fluoro-1-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-3-amine (CID 169218946) is (3S,4S)-4-fluoro-1-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-3-amine.
What is the SMILES notation for (3S,4S)-4-fluoro-1-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-3-amine?
The canonical SMILES for (3S,4S)-4-fluoro-1-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-3-amine is Cc1nc(N2C[C@H](N)[C@@H](F)C2)n[nH]1.
What is the InChIKey of (3S,4S)-4-fluoro-1-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-3-amine?
The InChIKey is KLXKGWJFDXIQKK-WDSKDSINSA-N. The full InChI is InChI=1S/C7H12FN5/c1-4-10-7(12-11-4)13-2-5(8)6(9)3-13/h5-6H,2-3,9H2,1H3,(H,10,11,12)/t5-,6-/m0/s1.
What are the key properties of (3S,4S)-4-fluoro-1-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-3-amine?
(3S,4S)-4-fluoro-1-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-3-amine has a molecular weight of 185.21 g/mol, XLogP of -0.40, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-fluoro-1-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-3-amine is sourced from PubChem (CID 169218946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).