5-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-1-methyl-1,2,4-triazol-3-amine

C13H16ClFN6 — CID 156503673

IUPAC5-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-1-methyl-1,2,4-triazol-3-amine
SMILESCn1nc(N)nc1N1CCN(c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C13H16ClFN6/c1-19-13(17-12(16)18-19)21-6-4-20(5-7-21)11-3-2-9(14)8-10(11)15/h2-3,8H,4-7H2,1H3,(H2,16,18)
InChIKeyJRUOKGHVTYYDKD-UHFFFAOYSA-N
MW310.76 g/mol
LogP1.52
Rot. Bonds2

About 5-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-1-methyl-1,2,4-triazol-3-amine

5-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-1-methyl-1,2,4-triazol-3-amine (PubChem CID 156503673) has the molecular formula C13H16ClFN6 and a molecular weight of 310.76 g/mol. Its IUPAC name is 5-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-1-methyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-1-methyl-1,2,4-triazol-3-amine
PubChem CID156503673
Molecular FormulaC13H16ClFN6
Molecular Weight310.76 g/mol
Exact Mass310.11
IUPAC Name5-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-1-methyl-1,2,4-triazol-3-amine
SMILESCn1nc(N)nc1N1CCN(c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C13H16ClFN6/c1-19-13(17-12(16)18-19)21-6-4-20(5-7-21)11-3-2-9(14)8-10(11)15/h2-3,8H,4-7H2,1H3,(H2,16,18)
InChIKeyJRUOKGHVTYYDKD-UHFFFAOYSA-N
XLogP1.52
TPSA63.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[1-(4-chloro-2-fluorophenyl)piperidin-4-yl]-1,3-dimethylpyrazol-5-amine
CID 156503629
1-(4-chloro-2-fluorophenyl)piperazine
CID 2783123
1-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 143462132
4-chloro-6-[4-(2-fluorophenyl)piperazin-1-yl]-1,3,5-triazin-2-amine
CID 80775135
4-[5-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-1,3-dimethylpyrazol-4-yl]-1-N,1-N-dimethylcyclohexa-1,5-diene-1,4-disulfonamide
CID 175797493
1-(5-chloro-2-pyridinyl)-4-(2,4-difluorophenyl)piperazine
CID 163356497
4-chloro-2-(4-methyl-1,4-diazepan-1-yl)aniline
CID 115468464
1-[3-fluoro-4-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]phenyl]-1,2,4-triazole-3,5-diamine
CID 66694821
1-(4-chloro-2-fluorophenyl)piperidine-4-carboxylic acid
CID 156503762
10-(2-chloroethyl)-4-prop-1-ynyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine;1-(4-chloro-2-fluorophenyl)piperazine
CID 162215938
4-chloro-2-pyrrolidin-1-ylaniline
CID 58812033
5-chloro-1-methyl-1,2,4-triazol-3-amine
CID 14221624

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-1-methyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-1-methyl-1,2,4-triazol-3-amine (CID 156503673) is 5-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-1-methyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-1-methyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-1-methyl-1,2,4-triazol-3-amine is Cn1nc(N)nc1N1CCN(c2ccc(Cl)cc2F)CC1.
What is the InChIKey of 5-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-1-methyl-1,2,4-triazol-3-amine?
The InChIKey is JRUOKGHVTYYDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN6/c1-19-13(17-12(16)18-19)21-6-4-20(5-7-21)11-3-2-9(14)8-10(11)15/h2-3,8H,4-7H2,1H3,(H2,16,18).
What are the key properties of 5-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-1-methyl-1,2,4-triazol-3-amine?
5-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-1-methyl-1,2,4-triazol-3-amine has a molecular weight of 310.76 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-1-methyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 156503673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).