5-[1,2-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]cyclohexa-1,5-dien-1-amine

C12H16F2N4 — CID 171510571

IUPAC5-[1,2-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]cyclohexa-1,5-dien-1-amine
SMILESCn1cnnc1C(F)C(C)(F)C1=CC(N)=CCC1
InChIInChI=1S/C12H16F2N4/c1-12(14,8-4-3-5-9(15)6-8)10(13)11-17-16-7-18(11)2/h5-7,10H,3-4,15H2,1-2H3
InChIKeyTXVYTTSWNYIFFF-UHFFFAOYSA-N
MW254.28 g/mol
LogP2.12
Rot. Bonds3

About 5-[1,2-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]cyclohexa-1,5-dien-1-amine

5-[1,2-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]cyclohexa-1,5-dien-1-amine (PubChem CID 171510571) has the molecular formula C12H16F2N4 and a molecular weight of 254.28 g/mol. Its IUPAC name is 5-[1,2-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]cyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name5-[1,2-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]cyclohexa-1,5-dien-1-amine
PubChem CID171510571
Molecular FormulaC12H16F2N4
Molecular Weight254.28 g/mol
Exact Mass254.13
IUPAC Name5-[1,2-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]cyclohexa-1,5-dien-1-amine
SMILESCn1cnnc1C(F)C(C)(F)C1=CC(N)=CCC1
InChIInChI=1S/C12H16F2N4/c1-12(14,8-4-3-5-9(15)6-8)10(13)11-17-16-7-18(11)2/h5-7,10H,3-4,15H2,1-2H3
InChIKeyTXVYTTSWNYIFFF-UHFFFAOYSA-N
XLogP2.12
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[1,2-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]cyclohexa-1,5-dien-1-amine with MolForge

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Related Compounds

(3E)-4-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]hexa-1,3,5-trien-2-amine
CID 166078807
(3E)-4-[3-ethyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]hexa-1,3,5-trien-2-amine
CID 166079065
(3E)-4-[2-cyclobutyl-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]hexa-1,3,5-trien-2-amine
CID 166080004
3-[Cyclopentyl-(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexa-1,3-dien-1-amine
CID 178119396
5-Methyl-3-(4-methyl-1,2,4-triazol-3-yl)cyclohex-2-en-1-amine
CID 130963909

Frequently Asked Questions

What is the IUPAC name of 5-[1,2-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]cyclohexa-1,5-dien-1-amine?
The IUPAC name of 5-[1,2-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]cyclohexa-1,5-dien-1-amine (CID 171510571) is 5-[1,2-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]cyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 5-[1,2-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]cyclohexa-1,5-dien-1-amine?
The canonical SMILES for 5-[1,2-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]cyclohexa-1,5-dien-1-amine is Cn1cnnc1C(F)C(C)(F)C1=CC(N)=CCC1.
What is the InChIKey of 5-[1,2-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]cyclohexa-1,5-dien-1-amine?
The InChIKey is TXVYTTSWNYIFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N4/c1-12(14,8-4-3-5-9(15)6-8)10(13)11-17-16-7-18(11)2/h5-7,10H,3-4,15H2,1-2H3.
What are the key properties of 5-[1,2-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]cyclohexa-1,5-dien-1-amine?
5-[1,2-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]cyclohexa-1,5-dien-1-amine has a molecular weight of 254.28 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,2-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]cyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 171510571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).