N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-4-(trifluoromethyl)cyclohexan-1-amine

C14H21F3N4 — CID 64754262

IUPACN-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-4-(trifluoromethyl)cyclohexan-1-amine
SMILESCC(NC1CCC(C(F)(F)F)CC1)c1nnc2n1CCC2
InChIInChI=1S/C14H21F3N4/c1-9(13-20-19-12-3-2-8-21(12)13)18-11-6-4-10(5-7-11)14(15,16)17/h9-11,18H,2-8H2,1H3
InChIKeySOULMZQMWVBPNF-UHFFFAOYSA-N
MW302.34 g/mol
LogP3.00
Rot. Bonds3

About N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-4-(trifluoromethyl)cyclohexan-1-amine

N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-4-(trifluoromethyl)cyclohexan-1-amine (PubChem CID 64754262) has the molecular formula C14H21F3N4 and a molecular weight of 302.34 g/mol. Its IUPAC name is N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-4-(trifluoromethyl)cyclohexan-1-amine.

Molecular Properties

Compound NameN-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-4-(trifluoromethyl)cyclohexan-1-amine
PubChem CID64754262
Molecular FormulaC14H21F3N4
Molecular Weight302.34 g/mol
Exact Mass302.17
IUPAC NameN-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-4-(trifluoromethyl)cyclohexan-1-amine
SMILESCC(NC1CCC(C(F)(F)F)CC1)c1nnc2n1CCC2
InChIInChI=1S/C14H21F3N4/c1-9(13-20-19-12-3-2-8-21(12)13)18-11-6-4-10(5-7-11)14(15,16)17/h9-11,18H,2-8H2,1H3
InChIKeySOULMZQMWVBPNF-UHFFFAOYSA-N
XLogP3.00
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-4-(trifluoromethyl)cyclohexan-1-amine?
The IUPAC name of N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-4-(trifluoromethyl)cyclohexan-1-amine (CID 64754262) is N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-4-(trifluoromethyl)cyclohexan-1-amine.
What is the SMILES notation for N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-4-(trifluoromethyl)cyclohexan-1-amine?
The canonical SMILES for N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-4-(trifluoromethyl)cyclohexan-1-amine is CC(NC1CCC(C(F)(F)F)CC1)c1nnc2n1CCC2.
What is the InChIKey of N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-4-(trifluoromethyl)cyclohexan-1-amine?
The InChIKey is SOULMZQMWVBPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4/c1-9(13-20-19-12-3-2-8-21(12)13)18-11-6-4-10(5-7-11)14(15,16)17/h9-11,18H,2-8H2,1H3.
What are the key properties of N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-4-(trifluoromethyl)cyclohexan-1-amine?
N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-4-(trifluoromethyl)cyclohexan-1-amine has a molecular weight of 302.34 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]-4-(trifluoromethyl)cyclohexan-1-amine is sourced from PubChem (CID 64754262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).