3-(5-methyl-1H-1,2,4-triazole-3-carboximidoyl)-N-(2,2,3,3,3-pentafluoropropyl)pyridin-2-amine

C12H11F5N6 — CID 163493221

IUPAC3-(5-methyl-1H-1,2,4-triazole-3-carboximidoyl)-N-(2,2,3,3,3-pentafluoropropyl)pyridin-2-amine
SMILES[H]/N=C(\c1n[nH]c(C)n1)c1cccnc1NCC(F)(F)C(F)(F)F
InChIInChI=1S/C12H11F5N6/c1-6-21-10(23-22-6)8(18)7-3-2-4-19-9(7)20-5-11(13,14)12(15,16)17/h2-4,18H,5H2,1H3,(H,19,20)(H,21,22,23)/b18-8-
InChIKeyCOJZOELRVCBQPE-LSCVHKIXSA-N
MW334.25 g/mol
LogP2.53
Rot. Bonds5

About 3-(5-methyl-1H-1,2,4-triazole-3-carboximidoyl)-N-(2,2,3,3,3-pentafluoropropyl)pyridin-2-amine

3-(5-methyl-1H-1,2,4-triazole-3-carboximidoyl)-N-(2,2,3,3,3-pentafluoropropyl)pyridin-2-amine (PubChem CID 163493221) has the molecular formula C12H11F5N6 and a molecular weight of 334.25 g/mol. Its IUPAC name is 3-(5-methyl-1H-1,2,4-triazole-3-carboximidoyl)-N-(2,2,3,3,3-pentafluoropropyl)pyridin-2-amine.

Molecular Properties

Compound Name3-(5-methyl-1H-1,2,4-triazole-3-carboximidoyl)-N-(2,2,3,3,3-pentafluoropropyl)pyridin-2-amine
PubChem CID163493221
Molecular FormulaC12H11F5N6
Molecular Weight334.25 g/mol
Exact Mass334.10
IUPAC Name3-(5-methyl-1H-1,2,4-triazole-3-carboximidoyl)-N-(2,2,3,3,3-pentafluoropropyl)pyridin-2-amine
SMILES[H]/N=C(\c1n[nH]c(C)n1)c1cccnc1NCC(F)(F)C(F)(F)F
InChIInChI=1S/C12H11F5N6/c1-6-21-10(23-22-6)8(18)7-3-2-4-19-9(7)20-5-11(13,14)12(15,16)17/h2-4,18H,5H2,1H3,(H,19,20)(H,21,22,23)/b18-8-
InChIKeyCOJZOELRVCBQPE-LSCVHKIXSA-N
XLogP2.53
TPSA90.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.25
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1H-1,2,4-triazole-3-carboximidoyl)-N-(2,2,3,3,3-pentafluoropropyl)pyridin-2-amine?
The IUPAC name of 3-(5-methyl-1H-1,2,4-triazole-3-carboximidoyl)-N-(2,2,3,3,3-pentafluoropropyl)pyridin-2-amine (CID 163493221) is 3-(5-methyl-1H-1,2,4-triazole-3-carboximidoyl)-N-(2,2,3,3,3-pentafluoropropyl)pyridin-2-amine.
What is the SMILES notation for 3-(5-methyl-1H-1,2,4-triazole-3-carboximidoyl)-N-(2,2,3,3,3-pentafluoropropyl)pyridin-2-amine?
The canonical SMILES for 3-(5-methyl-1H-1,2,4-triazole-3-carboximidoyl)-N-(2,2,3,3,3-pentafluoropropyl)pyridin-2-amine is [H]/N=C(\c1n[nH]c(C)n1)c1cccnc1NCC(F)(F)C(F)(F)F.
What is the InChIKey of 3-(5-methyl-1H-1,2,4-triazole-3-carboximidoyl)-N-(2,2,3,3,3-pentafluoropropyl)pyridin-2-amine?
The InChIKey is COJZOELRVCBQPE-LSCVHKIXSA-N. The full InChI is InChI=1S/C12H11F5N6/c1-6-21-10(23-22-6)8(18)7-3-2-4-19-9(7)20-5-11(13,14)12(15,16)17/h2-4,18H,5H2,1H3,(H,19,20)(H,21,22,23)/b18-8-.
What are the key properties of 3-(5-methyl-1H-1,2,4-triazole-3-carboximidoyl)-N-(2,2,3,3,3-pentafluoropropyl)pyridin-2-amine?
3-(5-methyl-1H-1,2,4-triazole-3-carboximidoyl)-N-(2,2,3,3,3-pentafluoropropyl)pyridin-2-amine has a molecular weight of 334.25 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1H-1,2,4-triazole-3-carboximidoyl)-N-(2,2,3,3,3-pentafluoropropyl)pyridin-2-amine is sourced from PubChem (CID 163493221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).