4-[5-(5-methyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]cyclohexan-1-amine

C14H19F3N6 — CID 162632600

IUPAC4-[5-(5-methyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]cyclohexan-1-amine
SMILESCc1[nH]ncc1-c1nc(C2CCC(N)CC2)n(CC(F)(F)F)n1
InChIInChI=1S/C14H19F3N6/c1-8-11(6-19-21-8)12-20-13(9-2-4-10(18)5-3-9)23(22-12)7-14(15,16)17/h6,9-10H,2-5,7,18H2,1H3,(H,19,21)
InChIKeyYWTCCALINWEEKJ-UHFFFAOYSA-N
MW328.34 g/mol
LogP2.52
Rot. Bonds3

About 4-[5-(5-methyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]cyclohexan-1-amine

4-[5-(5-methyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]cyclohexan-1-amine (PubChem CID 162632600) has the molecular formula C14H19F3N6 and a molecular weight of 328.34 g/mol. Its IUPAC name is 4-[5-(5-methyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]cyclohexan-1-amine.

Molecular Properties

Compound Name4-[5-(5-methyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]cyclohexan-1-amine
PubChem CID162632600
Molecular FormulaC14H19F3N6
Molecular Weight328.34 g/mol
Exact Mass328.16
IUPAC Name4-[5-(5-methyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]cyclohexan-1-amine
SMILESCc1[nH]ncc1-c1nc(C2CCC(N)CC2)n(CC(F)(F)F)n1
InChIInChI=1S/C14H19F3N6/c1-8-11(6-19-21-8)12-20-13(9-2-4-10(18)5-3-9)23(22-12)7-14(15,16)17/h6,9-10H,2-5,7,18H2,1H3,(H,19,21)
InChIKeyYWTCCALINWEEKJ-UHFFFAOYSA-N
XLogP2.52
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(5-methyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]cyclohexan-1-amine?
The IUPAC name of 4-[5-(5-methyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]cyclohexan-1-amine (CID 162632600) is 4-[5-(5-methyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]cyclohexan-1-amine.
What is the SMILES notation for 4-[5-(5-methyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]cyclohexan-1-amine?
The canonical SMILES for 4-[5-(5-methyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]cyclohexan-1-amine is Cc1[nH]ncc1-c1nc(C2CCC(N)CC2)n(CC(F)(F)F)n1.
What is the InChIKey of 4-[5-(5-methyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]cyclohexan-1-amine?
The InChIKey is YWTCCALINWEEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N6/c1-8-11(6-19-21-8)12-20-13(9-2-4-10(18)5-3-9)23(22-12)7-14(15,16)17/h6,9-10H,2-5,7,18H2,1H3,(H,19,21).
What are the key properties of 4-[5-(5-methyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]cyclohexan-1-amine?
4-[5-(5-methyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]cyclohexan-1-amine has a molecular weight of 328.34 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(5-methyl-1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]cyclohexan-1-amine is sourced from PubChem (CID 162632600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).