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

C13H14FN5OS — CID 82898041

IUPACN-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiomorpholine-3-carboxamide
SMILESO=C(Nc1ccc(-n2cncn2)c(F)c1)C1CSCCN1
InChIInChI=1S/C13H14FN5OS/c14-10-5-9(1-2-12(10)19-8-15-7-17-19)18-13(20)11-6-21-4-3-16-11/h1-2,5,7-8,11,16H,3-4,6H2,(H,18,20)
InChIKeyJESCDIKHXBBJJI-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.05
Rot. Bonds3

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

N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiomorpholine-3-carboxamide (PubChem CID 82898041) has the molecular formula C13H14FN5OS and a molecular weight of 307.35 g/mol. Its IUPAC name is N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiomorpholine-3-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiomorpholine-3-carboxamide
PubChem CID82898041
Molecular FormulaC13H14FN5OS
Molecular Weight307.35 g/mol
Exact Mass307.09
IUPAC NameN-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiomorpholine-3-carboxamide
SMILESO=C(Nc1ccc(-n2cncn2)c(F)c1)C1CSCCN1
InChIInChI=1S/C13H14FN5OS/c14-10-5-9(1-2-12(10)19-8-15-7-17-19)18-13(20)11-6-21-4-3-16-11/h1-2,5,7-8,11,16H,3-4,6H2,(H,18,20)
InChIKeyJESCDIKHXBBJJI-UHFFFAOYSA-N
XLogP1.05
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-2-carboxamide
CID 60945171
(2S)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-2-carboxamide
CID 61165185
N-(3,4-difluorophenyl)thiomorpholine-3-carboxamide
CID 82906459
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-ylmethyl)phenyl]thiomorpholine-3-carboxamide
CID 82905865
(3S)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 95163305
2-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]acetamide
CID 60809987
2-bromo-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-methylpropanamide
CID 114328059
1-butanoyl-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]piperidine-4-carboxamide
CID 86834222
(E)-4-[3-fluoro-4-(1,2,4-triazol-1-yl)anilino]-4-oxobut-2-enoic acid
CID 60934573
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1H-pyrazole-4-carboxamide
CID 60934411
N-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]piperidine-2-carboxamide
CID 119330858

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiomorpholine-3-carboxamide?
The IUPAC name of N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiomorpholine-3-carboxamide (CID 82898041) is N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiomorpholine-3-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiomorpholine-3-carboxamide?
The canonical SMILES for N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiomorpholine-3-carboxamide is O=C(Nc1ccc(-n2cncn2)c(F)c1)C1CSCCN1.
What is the InChIKey of N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiomorpholine-3-carboxamide?
The InChIKey is JESCDIKHXBBJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN5OS/c14-10-5-9(1-2-12(10)19-8-15-7-17-19)18-13(20)11-6-21-4-3-16-11/h1-2,5,7-8,11,16H,3-4,6H2,(H,18,20).
What are the key properties of N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiomorpholine-3-carboxamide?
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiomorpholine-3-carboxamide has a molecular weight of 307.35 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiomorpholine-3-carboxamide is sourced from PubChem (CID 82898041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).