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

C16H27N5O — CID 91922637

IUPAC3-cyclohexyl-1-methyl-1-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea
SMILESCc1nnc2n1CCC(N(C)C(=O)NC1CCCCC1)CC2
InChIInChI=1S/C16H27N5O/c1-12-18-19-15-9-8-14(10-11-21(12)15)20(2)16(22)17-13-6-4-3-5-7-13/h13-14H,3-11H2,1-2H3,(H,17,22)
InChIKeyKHLWQLKMMXJMNK-UHFFFAOYSA-N
MW305.43 g/mol
LogP2.27
Rot. Bonds2

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

3-cyclohexyl-1-methyl-1-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea (PubChem CID 91922637) has the molecular formula C16H27N5O and a molecular weight of 305.43 g/mol. Its IUPAC name is 3-cyclohexyl-1-methyl-1-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea.

Molecular Properties

Compound Name3-cyclohexyl-1-methyl-1-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea
PubChem CID91922637
Molecular FormulaC16H27N5O
Molecular Weight305.43 g/mol
Exact Mass305.22
IUPAC Name3-cyclohexyl-1-methyl-1-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea
SMILESCc1nnc2n1CCC(N(C)C(=O)NC1CCCCC1)CC2
InChIInChI=1S/C16H27N5O/c1-12-18-19-15-9-8-14(10-11-21(12)15)20(2)16(22)17-13-6-4-3-5-7-13/h13-14H,3-11H2,1-2H3,(H,17,22)
InChIKeyKHLWQLKMMXJMNK-UHFFFAOYSA-N
XLogP2.27
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.43
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-[3-(Azepan-1-yl)propyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 71894068
N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-8-azaspiro[4.5]decane-8-carboxamide
CID 84584407
N,3-Dimethyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-7-amine
CID 91910787
3-Methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-7-amine
CID 91910726
1-Cyclohexyl-3-{3-cyclopropyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-7-YL}urea
CID 91910750
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
N-cyclohexyl-3-cyclopropyl-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide
CID 91920467
N-Cyclopentyl-3-cyclopropyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-D][1,4]diazepine-7-carboxamide
CID 110197128
1-methyl-1-(2-methylpropyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 71936024
4-(2,2-difluoroethyl)-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]piperazine-1-carboxamide
CID 49122587
1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]-3-[3-(trifluoromethyl)cyclohexyl]urea
CID 55598056
2,2-difluoro-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]acetamide
CID 103515063

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-methyl-1-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea?
The IUPAC name of 3-cyclohexyl-1-methyl-1-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea (CID 91922637) is 3-cyclohexyl-1-methyl-1-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea.
What is the SMILES notation for 3-cyclohexyl-1-methyl-1-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea?
The canonical SMILES for 3-cyclohexyl-1-methyl-1-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea is Cc1nnc2n1CCC(N(C)C(=O)NC1CCCCC1)CC2.
What is the InChIKey of 3-cyclohexyl-1-methyl-1-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea?
The InChIKey is KHLWQLKMMXJMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O/c1-12-18-19-15-9-8-14(10-11-21(12)15)20(2)16(22)17-13-6-4-3-5-7-13/h13-14H,3-11H2,1-2H3,(H,17,22).
What are the key properties of 3-cyclohexyl-1-methyl-1-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea?
3-cyclohexyl-1-methyl-1-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea has a molecular weight of 305.43 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-methyl-1-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea is sourced from PubChem (CID 91922637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).