1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea

C13H20F3N5O2 — CID 87000132

IUPAC1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea
SMILESO=C(NCCOCC(F)(F)F)NCc1nnc2n1CCCCC2
InChIInChI=1S/C13H20F3N5O2/c14-13(15,16)9-23-7-5-17-12(22)18-8-11-20-19-10-4-2-1-3-6-21(10)11/h1-9H2,(H2,17,18,22)
InChIKeyFTPZQAXXJBUIQV-UHFFFAOYSA-N
MW335.33 g/mol
LogP1.38
Rot. Bonds6

About 1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea

1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea (PubChem CID 87000132) has the molecular formula C13H20F3N5O2 and a molecular weight of 335.33 g/mol. Its IUPAC name is 1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea.

Molecular Properties

Compound Name1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea
PubChem CID87000132
Molecular FormulaC13H20F3N5O2
Molecular Weight335.33 g/mol
Exact Mass335.16
IUPAC Name1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea
SMILESO=C(NCCOCC(F)(F)F)NCc1nnc2n1CCCCC2
InChIInChI=1S/C13H20F3N5O2/c14-13(15,16)9-23-7-5-17-12(22)18-8-11-20-19-10-4-2-1-3-6-21(10)11/h1-9H2,(H2,17,18,22)
InChIKeyFTPZQAXXJBUIQV-UHFFFAOYSA-N
XLogP1.38
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-2-(2,2,2-trifluoroethoxy)acetamide
CID 71895506
2-ethoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide
CID 53505089
N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2-(2,2,2-trifluoroethoxy)propanamide
CID 45819475
2,2,2-trifluoroethyl N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)carbamate
CID 47082351
4-(2,2-difluoroethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carboxamide
CID 49121507
4-(2,2-difluoroethyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]piperazine-1-carboxamide
CID 49122587
1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 53498289
2,2,2-trifluoro-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 60707584
2,2,2-trifluoroethyl N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]carbamate
CID 65173827
(2S)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2-(2,2,2-trifluoroethoxy)propanamide
CID 93615853
(2R)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-2-(2,2,2-trifluoroethoxy)propanamide
CID 93615855
1-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 94181103

Frequently Asked Questions

What is the IUPAC name of 1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea?
The IUPAC name of 1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea (CID 87000132) is 1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea.
What is the SMILES notation for 1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea?
The canonical SMILES for 1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea is O=C(NCCOCC(F)(F)F)NCc1nnc2n1CCCCC2.
What is the InChIKey of 1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea?
The InChIKey is FTPZQAXXJBUIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N5O2/c14-13(15,16)9-23-7-5-17-12(22)18-8-11-20-19-10-4-2-1-3-6-21(10)11/h1-9H2,(H2,17,18,22).
What are the key properties of 1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea?
1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea has a molecular weight of 335.33 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]urea is sourced from PubChem (CID 87000132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).