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

C17H26F3N5O — CID 55598056

IUPAC1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-3-[3-(trifluoromethyl)cyclohexyl]urea
SMILESO=C(NCCc1nnc2n1CCCCC2)NC1CCCC(C(F)(F)F)C1
InChIInChI=1S/C17H26F3N5O/c18-17(19,20)12-5-4-6-13(11-12)22-16(26)21-9-8-15-24-23-14-7-2-1-3-10-25(14)15/h12-13H,1-11H2,(H2,21,22,26)
InChIKeySAJVTAYZHDTFQG-UHFFFAOYSA-N
MW373.42 g/mol
LogP2.97
Rot. Bonds4

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

1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-3-[3-(trifluoromethyl)cyclohexyl]urea (PubChem CID 55598056) has the molecular formula C17H26F3N5O and a molecular weight of 373.42 g/mol. Its IUPAC name is 1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-3-[3-(trifluoromethyl)cyclohexyl]urea.

Molecular Properties

Compound Name1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-3-[3-(trifluoromethyl)cyclohexyl]urea
PubChem CID55598056
Molecular FormulaC17H26F3N5O
Molecular Weight373.42 g/mol
Exact Mass373.21
IUPAC Name1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-3-[3-(trifluoromethyl)cyclohexyl]urea
SMILESO=C(NCCc1nnc2n1CCCCC2)NC1CCCC(C(F)(F)F)C1
InChIInChI=1S/C17H26F3N5O/c18-17(19,20)12-5-4-6-13(11-12)22-16(26)21-9-8-15-24-23-14-7-2-1-3-10-25(14)15/h12-13H,1-11H2,(H2,21,22,26)
InChIKeySAJVTAYZHDTFQG-UHFFFAOYSA-N
XLogP2.97
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-3-[3-(trifluoromethyl)cyclohexyl]urea?
The IUPAC name of 1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-3-[3-(trifluoromethyl)cyclohexyl]urea (CID 55598056) is 1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-3-[3-(trifluoromethyl)cyclohexyl]urea.
What is the SMILES notation for 1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-3-[3-(trifluoromethyl)cyclohexyl]urea?
The canonical SMILES for 1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-3-[3-(trifluoromethyl)cyclohexyl]urea is O=C(NCCc1nnc2n1CCCCC2)NC1CCCC(C(F)(F)F)C1.
What is the InChIKey of 1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-3-[3-(trifluoromethyl)cyclohexyl]urea?
The InChIKey is SAJVTAYZHDTFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3N5O/c18-17(19,20)12-5-4-6-13(11-12)22-16(26)21-9-8-15-24-23-14-7-2-1-3-10-25(14)15/h12-13H,1-11H2,(H2,21,22,26).
What are the key properties of 1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-3-[3-(trifluoromethyl)cyclohexyl]urea?
1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-3-[3-(trifluoromethyl)cyclohexyl]urea has a molecular weight of 373.42 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-3-[3-(trifluoromethyl)cyclohexyl]urea is sourced from PubChem (CID 55598056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).