3-amino-N-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-carboxamide

C8H12F3N5O — CID 115519445

IUPAC3-amino-N-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-carboxamide
SMILESNc1n[nH]c(C(=O)NCCCCC(F)(F)F)n1
InChIInChI=1S/C8H12F3N5O/c9-8(10,11)3-1-2-4-13-6(17)5-14-7(12)16-15-5/h1-4H2,(H,13,17)(H3,12,14,15,16)
InChIKeyNTZLKRYSVWMJHM-UHFFFAOYSA-N
MW251.21 g/mol
LogP0.85
Rot. Bonds5

About 3-amino-N-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-carboxamide

3-amino-N-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-carboxamide (PubChem CID 115519445) has the molecular formula C8H12F3N5O and a molecular weight of 251.21 g/mol. Its IUPAC name is 3-amino-N-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-N-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-carboxamide
PubChem CID115519445
Molecular FormulaC8H12F3N5O
Molecular Weight251.21 g/mol
Exact Mass251.10
IUPAC Name3-amino-N-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-carboxamide
SMILESNc1n[nH]c(C(=O)NCCCCC(F)(F)F)n1
InChIInChI=1S/C8H12F3N5O/c9-8(10,11)3-1-2-4-13-6(17)5-14-7(12)16-15-5/h1-4H2,(H,13,17)(H3,12,14,15,16)
InChIKeyNTZLKRYSVWMJHM-UHFFFAOYSA-N
XLogP0.85
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-hexyl-1H-1,2,4-triazole-5-carboxamide
CID 1871672
N-cyclopentyl-1H-1,2,4-triazole-3-carboxamide
CID 847898
4,4,4-trifluoro-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]butanamide
CID 99959987
(2S)-2-acetamido-N-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]pentanamide
CID 125518704
(3,3-difluoropiperidin-1-yl)-(5-methyl-1H-1,2,4-triazol-3-yl)methanone
CID 145336249
(3,3-difluoropiperidin-1-yl)-(1H-1,2,4-triazol-5-yl)methanone
CID 145336263
N-(2,2,3,3,3-pentafluoropropyl)-1H-1,2,4-triazole-5-carboxamide
CID 175726607
3-amino-N-((1r,4r)-4-aminocyclohexyl)-1H-1,2,4-triazole-5-carboxamide
CID 62792684
N-((1r,4r)-4-aminocyclohexyl)-5-methyl-1H-1,2,4-triazole-3-carboxamide
CID 80372864
N-((1r,4r)-4-aminocyclohexyl)-5-chloro-1H-1,2,4-triazole-3-carboxamide
CID 132219888
N-((1r,4r)-4-aminocyclohexyl)-3-iodo-1H-1,2,4-triazole-5-carboxamide
CID 132219890
2,2-dimethyl-N-[2-oxo-2-[[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]amino]ethyl]propanamide
CID 46548794

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-amino-N-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-carboxamide (CID 115519445) is 3-amino-N-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-amino-N-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-amino-N-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-carboxamide is Nc1n[nH]c(C(=O)NCCCCC(F)(F)F)n1.
What is the InChIKey of 3-amino-N-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is NTZLKRYSVWMJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N5O/c9-8(10,11)3-1-2-4-13-6(17)5-14-7(12)16-15-5/h1-4H2,(H,13,17)(H3,12,14,15,16).
What are the key properties of 3-amino-N-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-carboxamide?
3-amino-N-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 251.21 g/mol, XLogP of 0.85, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(5,5,5-trifluoropentyl)-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 115519445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).