1-[(1R,2R,4S)-2,4-dimethylcyclohexyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]urea

C19H33N5O — CID 96540571

IUPAC1-[(1R,2R,4S)-2,4-dimethylcyclohexyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]urea
SMILESC[C@H]1CC[C@@H](NC(=O)NCCCc2nnc3n2CCCCC3)[C@H](C)C1
InChIInChI=1S/C19H33N5O/c1-14-9-10-16(15(2)13-14)21-19(25)20-11-6-8-18-23-22-17-7-4-3-5-12-24(17)18/h14-16H,3-13H2,1-2H3,(H2,20,21,25)/t14-,15+,16+/m0/s1
InChIKeyXDHABMNRKDWHTH-ARFHVFGLSA-N
MW347.51 g/mol
LogP3.06
Rot. Bonds5

About 1-[(1R,2R,4S)-2,4-dimethylcyclohexyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]urea

1-[(1R,2R,4S)-2,4-dimethylcyclohexyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]urea (PubChem CID 96540571) has the molecular formula C19H33N5O and a molecular weight of 347.51 g/mol. Its IUPAC name is 1-[(1R,2R,4S)-2,4-dimethylcyclohexyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]urea.

Molecular Properties

Compound Name1-[(1R,2R,4S)-2,4-dimethylcyclohexyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]urea
PubChem CID96540571
Molecular FormulaC19H33N5O
Molecular Weight347.51 g/mol
Exact Mass347.27
IUPAC Name1-[(1R,2R,4S)-2,4-dimethylcyclohexyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]urea
SMILESC[C@H]1CC[C@@H](NC(=O)NCCCc2nnc3n2CCCCC3)[C@H](C)C1
InChIInChI=1S/C19H33N5O/c1-14-9-10-16(15(2)13-14)21-19(25)20-11-6-8-18-23-22-17-7-4-3-5-12-24(17)18/h14-16H,3-13H2,1-2H3,(H2,20,21,25)/t14-,15+,16+/m0/s1
InChIKeyXDHABMNRKDWHTH-ARFHVFGLSA-N
XLogP3.06
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.51
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

1-[(1R,4S)-4-methylcycloheptyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]urea
CID 99824695
1-(2-cyclohexylcyclopropyl)-3-[2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]urea
CID 75378362
2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylcarbamoyl]cyclopropane-1-carboxylic acid
CID 154736624
4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673909
2-methyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclopropane-1-carboxamide
CID 47137277
2-methyl-3-(methylamino)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]propanamide
CID 119872065
1-[(1R,2S)-2-cyclohexylcyclopropyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 97080648
4-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propylcarbamoylamino]methyl]benzoic acid
CID 122003798
1-butyl-2-methyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
CID 111150906
1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]urea
CID 71934161
(2R)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]piperidine-2-carboxamide
CID 119872033
1,2-dimethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
CID 110935154

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,4S)-2,4-dimethylcyclohexyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]urea?
The IUPAC name of 1-[(1R,2R,4S)-2,4-dimethylcyclohexyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]urea (CID 96540571) is 1-[(1R,2R,4S)-2,4-dimethylcyclohexyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]urea.
What is the SMILES notation for 1-[(1R,2R,4S)-2,4-dimethylcyclohexyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]urea?
The canonical SMILES for 1-[(1R,2R,4S)-2,4-dimethylcyclohexyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]urea is C[C@H]1CC[C@@H](NC(=O)NCCCc2nnc3n2CCCCC3)[C@H](C)C1.
What is the InChIKey of 1-[(1R,2R,4S)-2,4-dimethylcyclohexyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]urea?
The InChIKey is XDHABMNRKDWHTH-ARFHVFGLSA-N. The full InChI is InChI=1S/C19H33N5O/c1-14-9-10-16(15(2)13-14)21-19(25)20-11-6-8-18-23-22-17-7-4-3-5-12-24(17)18/h14-16H,3-13H2,1-2H3,(H2,20,21,25)/t14-,15+,16+/m0/s1.
What are the key properties of 1-[(1R,2R,4S)-2,4-dimethylcyclohexyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]urea?
1-[(1R,2R,4S)-2,4-dimethylcyclohexyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]urea has a molecular weight of 347.51 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,4S)-2,4-dimethylcyclohexyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]urea is sourced from PubChem (CID 96540571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).