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

C17H29N5O2 — CID 110011833

IUPAC1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
SMILESCN(CC1CCCCC1O)C(=O)NCc1nnc2n1CCCCC2
InChIInChI=1S/C17H29N5O2/c1-21(12-13-7-4-5-8-14(13)23)17(24)18-11-16-20-19-15-9-3-2-6-10-22(15)16/h13-14,23H,2-12H2,1H3,(H,18,24)
InChIKeyGPWQXPLBNBOGEZ-UHFFFAOYSA-N
MW335.45 g/mol
LogP1.70
Rot. Bonds4

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

1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea (PubChem CID 110011833) has the molecular formula C17H29N5O2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 1-[(2-hydroxycyclohexyl)methyl]-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-hydroxycyclohexyl)methyl]-1-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
PubChem CID110011833
Molecular FormulaC17H29N5O2
Molecular Weight335.45 g/mol
Exact Mass335.23
IUPAC Name1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
SMILESCN(CC1CCCCC1O)C(=O)NCc1nnc2n1CCCCC2
InChIInChI=1S/C17H29N5O2/c1-21(12-13-7-4-5-8-14(13)23)17(24)18-11-16-20-19-15-9-3-2-6-10-22(15)16/h13-14,23H,2-12H2,1H3,(H,18,24)
InChIKeyGPWQXPLBNBOGEZ-UHFFFAOYSA-N
XLogP1.70
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea with MolForge

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Related Compounds

1-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 155955565
3-[[[cyclohexyl(methyl)sulfamoyl]amino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 71898327
3,5-diacetamido-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
CID 24676695
1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-[(4-methylsulfinylphenyl)methyl]urea
CID 86784691
1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 109398502
2,3,5,6-tetramethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
CID 46999266
1-(1-methylpiperidin-3-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 60562914
(2R,6R)-2,6-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)azepane-1-carboxamide
CID 97218920
(2R)-2-(4-chlorophenyl)-2-(dimethylamino)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide
CID 95858456
N-ethyl-N-methyl-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)acetamide
CID 114132824
1-[[(1S,2R)-2-hydroxycyclopentyl]methyl]-1-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]urea
CID 97242725
(2S,5R)-5-(aminomethyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)oxolane-2-carboxamide;dihydrochloride
CID 120797151

Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxycyclohexyl)methyl]-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-hydroxycyclohexyl)methyl]-1-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea (CID 110011833) is 1-[(2-hydroxycyclohexyl)methyl]-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-hydroxycyclohexyl)methyl]-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-hydroxycyclohexyl)methyl]-1-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea is CN(CC1CCCCC1O)C(=O)NCc1nnc2n1CCCCC2.
What is the InChIKey of 1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The InChIKey is GPWQXPLBNBOGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O2/c1-21(12-13-7-4-5-8-14(13)23)17(24)18-11-16-20-19-15-9-3-2-6-10-22(15)16/h13-14,23H,2-12H2,1H3,(H,18,24).
What are the key properties of 1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
1-[(2-hydroxycyclohexyl)methyl]-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 335.45 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxycyclohexyl)methyl]-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 110011833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).