(2S)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-2-carboxamide

C13H14FN5O — CID 61165185

IUPAC(2S)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(-n2cncn2)c(F)c1)[C@@H]1CCCN1
InChIInChI=1S/C13H14FN5O/c14-10-6-9(18-13(20)11-2-1-5-16-11)3-4-12(10)19-8-15-7-17-19/h3-4,6-8,11,16H,1-2,5H2,(H,18,20)/t11-/m0/s1
InChIKeyUQDBXVPZPJBDMV-NSHDSACASA-N
MW275.29 g/mol
LogP1.10
Rot. Bonds3

About (2S)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-2-carboxamide

(2S)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 61165185) has the molecular formula C13H14FN5O and a molecular weight of 275.29 g/mol. Its IUPAC name is (2S)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-2-carboxamide
PubChem CID61165185
Molecular FormulaC13H14FN5O
Molecular Weight275.29 g/mol
Exact Mass275.12
IUPAC Name(2S)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(-n2cncn2)c(F)c1)[C@@H]1CCCN1
InChIInChI=1S/C13H14FN5O/c14-10-6-9(18-13(20)11-2-1-5-16-11)3-4-12(10)19-8-15-7-17-19/h3-4,6-8,11,16H,1-2,5H2,(H,18,20)/t11-/m0/s1
InChIKeyUQDBXVPZPJBDMV-NSHDSACASA-N
XLogP1.10
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-2-carboxamide
CID 60945171
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiomorpholine-3-carboxamide
CID 82898041
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119293733
N-[4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-2-carboxamide;hydrochloride
CID 71942875
N-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]piperidine-2-carboxamide
CID 119330858
N-(3,4-difluorophenyl)pyrrolidine-2-carboxamide
CID 18073046
(2S)-N-[2-(1,2,4-triazol-1-yl)phenyl]piperidine-2-carboxamide
CID 104913002
1-butanoyl-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]piperidine-4-carboxamide
CID 86834222
N-(4-chloro-3-fluorophenyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119281092
(3S)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 95163305
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-3-piperidin-3-ylbutanamide;hydrochloride
CID 119731482
(2S)-N-[2-(1,2,4-triazol-1-yl)-3-pyridinyl]pyrrolidine-2-carboxamide
CID 61169536

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-2-carboxamide (CID 61165185) is (2S)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(-n2cncn2)c(F)c1)[C@@H]1CCCN1.
What is the InChIKey of (2S)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is UQDBXVPZPJBDMV-NSHDSACASA-N. The full InChI is InChI=1S/C13H14FN5O/c14-10-6-9(18-13(20)11-2-1-5-16-11)3-4-12(10)19-8-15-7-17-19/h3-4,6-8,11,16H,1-2,5H2,(H,18,20)/t11-/m0/s1.
What are the key properties of (2S)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-2-carboxamide?
(2S)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 275.29 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 61165185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).