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

C15H25N5O — CID 91910795

IUPAC3-cyclopentyl-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)NC1CCCC1)CC2
InChIInChI=1S/C15H25N5O/c1-11-17-18-14-8-7-13(9-10-20(11)14)19(2)15(21)16-12-5-3-4-6-12/h12-13H,3-10H2,1-2H3,(H,16,21)
InChIKeyUGSQJXIYJSCYEZ-UHFFFAOYSA-N
MW291.40 g/mol
LogP1.88
Rot. Bonds2

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

3-cyclopentyl-1-methyl-1-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea (PubChem CID 91910795) has the molecular formula C15H25N5O and a molecular weight of 291.40 g/mol. Its IUPAC name is 3-cyclopentyl-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-cyclopentyl-1-methyl-1-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea
PubChem CID91910795
Molecular FormulaC15H25N5O
Molecular Weight291.40 g/mol
Exact Mass291.21
IUPAC Name3-cyclopentyl-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)NC1CCCC1)CC2
InChIInChI=1S/C15H25N5O/c1-11-17-18-14-8-7-13(9-10-20(11)14)19(2)15(21)16-12-5-3-4-6-12/h12-13H,3-10H2,1-2H3,(H,16,21)
InChIKeyUGSQJXIYJSCYEZ-UHFFFAOYSA-N
XLogP1.88
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5H,6H,7H,8H,9H-(1,2,4)triazolo(4,3-a)azepin-3-yl)propan-1-amine
CID 43470335
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
2-(5H,6H,7H,8H,9H-(1,2,4)triazolo(4,3-a)azepin-3-yl)ethan-1-amine
CID 16370764
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-cyclohexyl-3-cyclopropyl-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide
CID 91920467
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
N-Cyclopentyl-3-cyclopropyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-D][1,4]diazepine-7-carboxamide
CID 110197128
1-(5H,6H,7H,8H,9H-1,2,4-triazolo[4,5-a]azaperhydroepin-3-yl)(1R)ethylamine
CID 16391434
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

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-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-cyclopentyl-1-methyl-1-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea (CID 91910795) is 3-cyclopentyl-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-cyclopentyl-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-cyclopentyl-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)NC1CCCC1)CC2.
What is the InChIKey of 3-cyclopentyl-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 UGSQJXIYJSCYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O/c1-11-17-18-14-8-7-13(9-10-20(11)14)19(2)15(21)16-12-5-3-4-6-12/h12-13H,3-10H2,1-2H3,(H,16,21).
What are the key properties of 3-cyclopentyl-1-methyl-1-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea?
3-cyclopentyl-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 291.40 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-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 91910795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).