2-[phenyl-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine

C16H18F3N5 — CID 67571343

IUPAC2-[phenyl-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESNC1=NC(C(c2ccccc2)c2nc(C(F)(F)F)n[nH]2)CCCC1
InChIInChI=1S/C16H18F3N5/c17-16(18,19)15-22-14(23-24-15)13(10-6-2-1-3-7-10)11-8-4-5-9-12(20)21-11/h1-3,6-7,11,13H,4-5,8-9H2,(H2,20,21)(H,22,23,24)
InChIKeyCQHDBRNSBWKLMK-UHFFFAOYSA-N
MW337.35 g/mol
LogP3.26
Rot. Bonds3

About 2-[phenyl-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine

2-[phenyl-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 67571343) has the molecular formula C16H18F3N5 and a molecular weight of 337.35 g/mol. Its IUPAC name is 2-[phenyl-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound Name2-[phenyl-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID67571343
Molecular FormulaC16H18F3N5
Molecular Weight337.35 g/mol
Exact Mass337.15
IUPAC Name2-[phenyl-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESNC1=NC(C(c2ccccc2)c2nc(C(F)(F)F)n[nH]2)CCCC1
InChIInChI=1S/C16H18F3N5/c17-16(18,19)15-22-14(23-24-15)13(10-6-2-1-3-7-10)11-8-4-5-9-12(20)21-11/h1-3,6-7,11,13H,4-5,8-9H2,(H2,20,21)(H,22,23,24)
InChIKeyCQHDBRNSBWKLMK-UHFFFAOYSA-N
XLogP3.26
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[phenyl-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of 2-[phenyl-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 67571343) is 2-[phenyl-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for 2-[phenyl-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for 2-[phenyl-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine is NC1=NC(C(c2ccccc2)c2nc(C(F)(F)F)n[nH]2)CCCC1.
What is the InChIKey of 2-[phenyl-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is CQHDBRNSBWKLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5/c17-16(18,19)15-22-14(23-24-15)13(10-6-2-1-3-7-10)11-8-4-5-9-12(20)21-11/h1-3,6-7,11,13H,4-5,8-9H2,(H2,20,21)(H,22,23,24).
What are the key properties of 2-[phenyl-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
2-[phenyl-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 337.35 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[phenyl-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 67571343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).