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

C18H25N5O2 — CID 91922607

IUPAC1-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-(2-phenylethyl)urea
SMILESCOCc1nnc2n1CCC(NC(=O)NCCc1ccccc1)CC2
InChIInChI=1S/C18H25N5O2/c1-25-13-17-22-21-16-8-7-15(10-12-23(16)17)20-18(24)19-11-9-14-5-3-2-4-6-14/h2-6,15H,7-13H2,1H3,(H2,19,20,24)
InChIKeyNXZROOZKZMLKOY-UHFFFAOYSA-N
MW343.43 g/mol
LogP1.67
Rot. Bonds6

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

1-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-(2-phenylethyl)urea (PubChem CID 91922607) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 1-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-(2-phenylethyl)urea.

Molecular Properties

Compound Name1-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-(2-phenylethyl)urea
PubChem CID91922607
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name1-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-(2-phenylethyl)urea
SMILESCOCc1nnc2n1CCC(NC(=O)NCCc1ccccc1)CC2
InChIInChI=1S/C18H25N5O2/c1-25-13-17-22-21-16-8-7-15(10-12-23(16)17)20-18(24)19-11-9-14-5-3-2-4-6-14/h2-6,15H,7-13H2,1H3,(H2,19,20,24)
InChIKeyNXZROOZKZMLKOY-UHFFFAOYSA-N
XLogP1.67
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-(2-phenylethyl)urea?
The IUPAC name of 1-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-(2-phenylethyl)urea (CID 91922607) is 1-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-(2-phenylethyl)urea.
What is the SMILES notation for 1-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-(2-phenylethyl)urea?
The canonical SMILES for 1-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-(2-phenylethyl)urea is COCc1nnc2n1CCC(NC(=O)NCCc1ccccc1)CC2.
What is the InChIKey of 1-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-(2-phenylethyl)urea?
The InChIKey is NXZROOZKZMLKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-25-13-17-22-21-16-8-7-15(10-12-23(16)17)20-18(24)19-11-9-14-5-3-2-4-6-14/h2-6,15H,7-13H2,1H3,(H2,19,20,24).
What are the key properties of 1-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-(2-phenylethyl)urea?
1-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-(2-phenylethyl)urea has a molecular weight of 343.43 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-(2-phenylethyl)urea is sourced from PubChem (CID 91922607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).