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

C16H27N5O2 — CID 71922176

IUPAC1-[2-(cyclopropylmethoxy)ethyl]-1-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
SMILESCN(CCOCC1CC1)C(=O)NCc1nnc2n1CCCCC2
InChIInChI=1S/C16H27N5O2/c1-20(9-10-23-12-13-6-7-13)16(22)17-11-15-19-18-14-5-3-2-4-8-21(14)15/h13H,2-12H2,1H3,(H,17,22)
InChIKeySQLDOFVHGIHPDC-UHFFFAOYSA-N
MW321.43 g/mol
LogP1.57
Rot. Bonds7

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

1-[2-(cyclopropylmethoxy)ethyl]-1-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea (PubChem CID 71922176) has the molecular formula C16H27N5O2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 1-[2-(cyclopropylmethoxy)ethyl]-1-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[2-(cyclopropylmethoxy)ethyl]-1-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
PubChem CID71922176
Molecular FormulaC16H27N5O2
Molecular Weight321.43 g/mol
Exact Mass321.22
IUPAC Name1-[2-(cyclopropylmethoxy)ethyl]-1-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
SMILESCN(CCOCC1CC1)C(=O)NCc1nnc2n1CCCCC2
InChIInChI=1S/C16H27N5O2/c1-20(9-10-23-12-13-6-7-13)16(22)17-11-15-19-18-14-5-3-2-4-8-21(14)15/h13H,2-12H2,1H3,(H,17,22)
InChIKeySQLDOFVHGIHPDC-UHFFFAOYSA-N
XLogP1.57
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopropylmethoxy)ethyl]-1-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The IUPAC name of 1-[2-(cyclopropylmethoxy)ethyl]-1-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea (CID 71922176) is 1-[2-(cyclopropylmethoxy)ethyl]-1-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea.
What is the SMILES notation for 1-[2-(cyclopropylmethoxy)ethyl]-1-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The canonical SMILES for 1-[2-(cyclopropylmethoxy)ethyl]-1-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea is CN(CCOCC1CC1)C(=O)NCc1nnc2n1CCCCC2.
What is the InChIKey of 1-[2-(cyclopropylmethoxy)ethyl]-1-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The InChIKey is SQLDOFVHGIHPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2/c1-20(9-10-23-12-13-6-7-13)16(22)17-11-15-19-18-14-5-3-2-4-8-21(14)15/h13H,2-12H2,1H3,(H,17,22).
What are the key properties of 1-[2-(cyclopropylmethoxy)ethyl]-1-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
1-[2-(cyclopropylmethoxy)ethyl]-1-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea has a molecular weight of 321.43 g/mol, XLogP of 1.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclopropylmethoxy)ethyl]-1-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea is sourced from PubChem (CID 71922176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).