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

C14H25N5O2 — CID 56684745

IUPAC1-(1-methoxypropan-2-yl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
SMILESCOCC(C)NC(=O)NCCc1nnc2n1CCCCC2
InChIInChI=1S/C14H25N5O2/c1-11(10-21-2)16-14(20)15-8-7-13-18-17-12-6-4-3-5-9-19(12)13/h11H,3-10H2,1-2H3,(H2,15,16,20)
InChIKeyMIBPMUWKKZPSPZ-UHFFFAOYSA-N
MW295.39 g/mol
LogP0.88
Rot. Bonds6

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

1-(1-methoxypropan-2-yl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea (PubChem CID 56684745) has the molecular formula C14H25N5O2 and a molecular weight of 295.39 g/mol. Its IUPAC name is 1-(1-methoxypropan-2-yl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-(1-methoxypropan-2-yl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
PubChem CID56684745
Molecular FormulaC14H25N5O2
Molecular Weight295.39 g/mol
Exact Mass295.20
IUPAC Name1-(1-methoxypropan-2-yl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
SMILESCOCC(C)NC(=O)NCCc1nnc2n1CCCCC2
InChIInChI=1S/C14H25N5O2/c1-11(10-21-2)16-14(20)15-8-7-13-18-17-12-6-4-3-5-9-19(12)13/h11H,3-10H2,1-2H3,(H2,15,16,20)
InChIKeyMIBPMUWKKZPSPZ-UHFFFAOYSA-N
XLogP0.88
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxypropan-2-yl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea?
The IUPAC name of 1-(1-methoxypropan-2-yl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea (CID 56684745) is 1-(1-methoxypropan-2-yl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea.
What is the SMILES notation for 1-(1-methoxypropan-2-yl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea?
The canonical SMILES for 1-(1-methoxypropan-2-yl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea is COCC(C)NC(=O)NCCc1nnc2n1CCCCC2.
What is the InChIKey of 1-(1-methoxypropan-2-yl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea?
The InChIKey is MIBPMUWKKZPSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O2/c1-11(10-21-2)16-14(20)15-8-7-13-18-17-12-6-4-3-5-9-19(12)13/h11H,3-10H2,1-2H3,(H2,15,16,20).
What are the key properties of 1-(1-methoxypropan-2-yl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea?
1-(1-methoxypropan-2-yl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea has a molecular weight of 295.39 g/mol, XLogP of 0.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxypropan-2-yl)-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea is sourced from PubChem (CID 56684745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).