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

C19H33N5O — CID 99824695

About 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

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 (PubChem CID 99824695) has the molecular formula C19H33N5O and a molecular weight of 347.51 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 99824695
• Molecular Formula: C19H33N5O
• Molecular Weight: 347.51 g/mol
• Exact Mass: 347.27
• IUPAC Name: 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
• SMILES: C[C@H]1CCC[C@@H](NC(=O)NCCCc2nnc3n2CCCCC3)CC1
• InChI: InChI=1S/C19H33N5O/c1-15-7-5-8-16(12-11-15)21-19(25)20-13-6-10-18-23-22-17-9-3-2-4-14-24(17)18/h15-16H,2-14H2,1H3,(H2,20,21,25)/t15-,16+/m0/s1
• InChIKey: HFFNNGKRRUDELX-JKSUJKDBSA-N
• XLogP: 3.21
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.51
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C[C@H]1CCC[C@@H](NC(=O)NCCCc2nnc3n2CCCCC3)CC1.

What is the InChIKey of 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?

The InChIKey is HFFNNGKRRUDELX-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H33N5O/c1-15-7-5-8-16(12-11-15)21-19(25)20-13-6-10-18-23-22-17-9-3-2-4-14-24(17)18/h15-16H,2-14H2,1H3,(H2,20,21,25)/t15-,16+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 347.51 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 99824695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).