(2R,3S)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-pyrazol-1-ylbutan-2-amine

C16H19FN6 — CID 95274972

IUPAC(2R,3S)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-pyrazol-1-ylbutan-2-amine
SMILESC[C@@H](NCc1ccc(-n2cncn2)c(F)c1)[C@H](C)n1cccn1
InChIInChI=1S/C16H19FN6/c1-12(13(2)22-7-3-6-20-22)19-9-14-4-5-16(15(17)8-14)23-11-18-10-21-23/h3-8,10-13,19H,9H2,1-2H3/t12-,13+/m1/s1
InChIKeyCWOBJPSMQZWYMV-OLZOCXBDSA-N
MW314.37 g/mol
LogP2.34
Rot. Bonds6

About (2R,3S)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-pyrazol-1-ylbutan-2-amine

(2R,3S)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-pyrazol-1-ylbutan-2-amine (PubChem CID 95274972) has the molecular formula C16H19FN6 and a molecular weight of 314.37 g/mol. Its IUPAC name is (2R,3S)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-pyrazol-1-ylbutan-2-amine.

Molecular Properties

Compound Name(2R,3S)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-pyrazol-1-ylbutan-2-amine
PubChem CID95274972
Molecular FormulaC16H19FN6
Molecular Weight314.37 g/mol
Exact Mass314.17
IUPAC Name(2R,3S)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-pyrazol-1-ylbutan-2-amine
SMILESC[C@@H](NCc1ccc(-n2cncn2)c(F)c1)[C@H](C)n1cccn1
InChIInChI=1S/C16H19FN6/c1-12(13(2)22-7-3-6-20-22)19-9-14-4-5-16(15(17)8-14)23-11-18-10-21-23/h3-8,10-13,19H,9H2,1-2H3/t12-,13+/m1/s1
InChIKeyCWOBJPSMQZWYMV-OLZOCXBDSA-N
XLogP2.34
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,4-difluorophenyl)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]ethanamine;hydrochloride
CID 47019356
(2S,3S)-3-pyrazol-1-yl-N-(pyridin-4-ylmethyl)butan-2-amine
CID 95277106
(1S)-1-(5-fluoro-2-methoxyphenyl)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]ethanamine
CID 94194234
1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]propan-2-ol
CID 117315539
N-[(2-fluorophenyl)methyl]-1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methanamine
CID 47019358
(1S)-N'-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-N,N-dimethyl-1-thiophen-3-ylethane-1,2-diamine
CID 94065473
(2S,3R)-3-pyrazol-1-yl-N-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]butan-2-amine
CID 95279915
N-(1,1-difluoropropan-2-yl)-3-fluoro-4-(1,2,4-triazol-1-yl)aniline
CID 102869216
(2R,3R)-N-[(1-phenylpyrazol-4-yl)methyl]-3-pyrazol-1-ylbutan-2-amine
CID 95276955
4-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]butan-1-amine
CID 117340419
(2R,3S)-N-[(5-fluoro-2-methoxyphenyl)methyl]-3-pyrazol-1-ylbutan-2-amine
CID 95759601
[4-[[[(2S,3S)-3-pyrazol-1-ylbutan-2-yl]amino]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 95344993

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-pyrazol-1-ylbutan-2-amine?
The IUPAC name of (2R,3S)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-pyrazol-1-ylbutan-2-amine (CID 95274972) is (2R,3S)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-pyrazol-1-ylbutan-2-amine.
What is the SMILES notation for (2R,3S)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-pyrazol-1-ylbutan-2-amine?
The canonical SMILES for (2R,3S)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-pyrazol-1-ylbutan-2-amine is C[C@@H](NCc1ccc(-n2cncn2)c(F)c1)[C@H](C)n1cccn1.
What is the InChIKey of (2R,3S)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-pyrazol-1-ylbutan-2-amine?
The InChIKey is CWOBJPSMQZWYMV-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H19FN6/c1-12(13(2)22-7-3-6-20-22)19-9-14-4-5-16(15(17)8-14)23-11-18-10-21-23/h3-8,10-13,19H,9H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of (2R,3S)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-pyrazol-1-ylbutan-2-amine?
(2R,3S)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-pyrazol-1-ylbutan-2-amine has a molecular weight of 314.37 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-pyrazol-1-ylbutan-2-amine is sourced from PubChem (CID 95274972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).