3-amino-N-[2-(3,5-difluorophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide

C11H11F2N5O — CID 62794046

IUPAC3-amino-N-[2-(3,5-difluorophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide
SMILESNc1n[nH]c(C(=O)NCCc2cc(F)cc(F)c2)n1
InChIInChI=1S/C11H11F2N5O/c12-7-3-6(4-8(13)5-7)1-2-15-10(19)9-16-11(14)18-17-9/h3-5H,1-2H2,(H,15,19)(H3,14,16,17,18)
InChIKeyAAYKTXDXAUPXGI-UHFFFAOYSA-N
MW267.24 g/mol
LogP0.64
Rot. Bonds4

About 3-amino-N-[2-(3,5-difluorophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide

3-amino-N-[2-(3,5-difluorophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 62794046) has the molecular formula C11H11F2N5O and a molecular weight of 267.24 g/mol. Its IUPAC name is 3-amino-N-[2-(3,5-difluorophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-N-[2-(3,5-difluorophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID62794046
Molecular FormulaC11H11F2N5O
Molecular Weight267.24 g/mol
Exact Mass267.09
IUPAC Name3-amino-N-[2-(3,5-difluorophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide
SMILESNc1n[nH]c(C(=O)NCCc2cc(F)cc(F)c2)n1
InChIInChI=1S/C11H11F2N5O/c12-7-3-6(4-8(13)5-7)1-2-15-10(19)9-16-11(14)18-17-9/h3-5H,1-2H2,(H,15,19)(H3,14,16,17,18)
InChIKeyAAYKTXDXAUPXGI-UHFFFAOYSA-N
XLogP0.64
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-(2-phenylethyl)-1H-1,2,4-triazole-5-carboxamide
CID 62807337
3-amino-N-[2-(3-methylphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide
CID 62792683
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide
CID 62806802
3-amino-N-[2-(4-nitrophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide
CID 62793855
3-amino-N-(2-methylsulfanylethyl)-1H-1,2,4-triazole-5-carboxamide
CID 63960581
3-amino-N-(2-methylsulfonylethyl)-1H-1,2,4-triazole-5-carboxamide
CID 62807194
3-amino-N-[3-(dimethylamino)-3-oxopropyl]-1H-1,2,4-triazole-5-carboxamide
CID 62807198
N-[2-(3,5-difluorophenyl)ethyl]thiophene-2-carboxamide
CID 62295549
3-amino-N-(3-cyanopropyl)-1H-1,2,4-triazole-5-carboxamide
CID 62794392
3-amino-N-[2-(2-amino-2-oxoethoxy)ethyl]-1H-1,2,4-triazole-5-carboxamide
CID 106236686
3-amino-N-[2-(1H-indol-3-yl)ethyl]-1H-1,2,4-triazole-5-carboxamide
CID 62794556
3-amino-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-carboxamide
CID 62881492

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(3,5-difluorophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-amino-N-[2-(3,5-difluorophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide (CID 62794046) is 3-amino-N-[2-(3,5-difluorophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-amino-N-[2-(3,5-difluorophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-amino-N-[2-(3,5-difluorophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide is Nc1n[nH]c(C(=O)NCCc2cc(F)cc(F)c2)n1.
What is the InChIKey of 3-amino-N-[2-(3,5-difluorophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is AAYKTXDXAUPXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N5O/c12-7-3-6(4-8(13)5-7)1-2-15-10(19)9-16-11(14)18-17-9/h3-5H,1-2H2,(H,15,19)(H3,14,16,17,18).
What are the key properties of 3-amino-N-[2-(3,5-difluorophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide?
3-amino-N-[2-(3,5-difluorophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 267.24 g/mol, XLogP of 0.64, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(3,5-difluorophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 62794046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).