1-[(2R)-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 52623451

IUPAC1-[(2R)-1-methoxypropan-2-yl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
SMILESCOC[C@@H](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)/t11-/m1/s1
InChIKeyMIBPMUWKKZPSPZ-LLVKDONJSA-N
MW295.39 g/mol
LogP0.88
Rot. Bonds6

About 1-[(2R)-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-[(2R)-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 52623451) has the molecular formula C14H25N5O2 and a molecular weight of 295.39 g/mol. Its IUPAC name is 1-[(2R)-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-[(2R)-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 CID52623451
Molecular FormulaC14H25N5O2
Molecular Weight295.39 g/mol
Exact Mass295.20
IUPAC Name1-[(2R)-1-methoxypropan-2-yl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
SMILESCOC[C@@H](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)/t11-/m1/s1
InChIKeyMIBPMUWKKZPSPZ-LLVKDONJSA-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

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

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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-{[5-(trans-3-aminocyclobutyl)-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 91794321
N-{3-Cyclopropyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-7-YL}-2-methoxyacetamide
CID 91910733
N'-cyclopentyl-N-methyl-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea
CID 91910795
1-Cyclohexyl-3-methyl-3-{3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-7-YL}urea
CID 91922637
2-ethoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide
CID 53505089
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
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
N-[(1S)-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 97089812
N-[(1R)-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 97089813
(3S)-3-(difluoromethoxy)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pyrrolidine-1-carboxamide
CID 137841567
4,4,4-trifluoro-N-[3-(methoxymethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]butanamide
CID 177867617

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-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-[(2R)-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 52623451) is 1-[(2R)-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-[(2R)-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-[(2R)-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 COC[C@@H](C)NC(=O)NCCc1nnc2n1CCCCC2.
What is the InChIKey of 1-[(2R)-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-LLVKDONJSA-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)/t11-/m1/s1.
What are the key properties of 1-[(2R)-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-[(2R)-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-[(2R)-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 52623451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).