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

C14H25N5O — CID 71936024

IUPAC1-methyl-1-(2-methylpropyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
SMILESCC(C)CN(C)C(=O)NCc1nnc2n1CCCCC2
InChIInChI=1S/C14H25N5O/c1-11(2)10-18(3)14(20)15-9-13-17-16-12-7-5-4-6-8-19(12)13/h11H,4-10H2,1-3H3,(H,15,20)
InChIKeyPHJPOIBCLDDQAZ-UHFFFAOYSA-N
MW279.39 g/mol
LogP1.80
Rot. Bonds4

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

1-methyl-1-(2-methylpropyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea (PubChem CID 71936024) has the molecular formula C14H25N5O and a molecular weight of 279.39 g/mol. Its IUPAC name is 1-methyl-1-(2-methylpropyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-methyl-1-(2-methylpropyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
PubChem CID71936024
Molecular FormulaC14H25N5O
Molecular Weight279.39 g/mol
Exact Mass279.21
IUPAC Name1-methyl-1-(2-methylpropyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
SMILESCC(C)CN(C)C(=O)NCc1nnc2n1CCCCC2
InChIInChI=1S/C14H25N5O/c1-11(2)10-18(3)14(20)15-9-13-17-16-12-7-5-4-6-8-19(12)13/h11H,4-10H2,1-3H3,(H,15,20)
InChIKeyPHJPOIBCLDDQAZ-UHFFFAOYSA-N
XLogP1.80
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5H,6H,7H,8H,9H-(1,2,4)triazolo(4,3-a)azepin-3-ylmethanamine
CID 4961908
1-(5H,6H,7H,8H,9H-(1,2,4)triazolo(4,3-a)azepin-3-yl)propan-1-amine
CID 43470335
N,2-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)propanamide
CID 45809432
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]azepane-1-carboxamide
CID 47253016
1-ethyl-1-(oxolan-3-ylmethyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 51083695
1-[3-(Azepan-1-yl)propyl]-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 71894068
4-methyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]pentanamide
CID 71897664
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
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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(2-methylpropyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The IUPAC name of 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) is 1-methyl-1-(2-methylpropyl)-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-methyl-1-(2-methylpropyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The canonical SMILES for 1-methyl-1-(2-methylpropyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea is CC(C)CN(C)C(=O)NCc1nnc2n1CCCCC2.
What is the InChIKey of 1-methyl-1-(2-methylpropyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The InChIKey is PHJPOIBCLDDQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O/c1-11(2)10-18(3)14(20)15-9-13-17-16-12-7-5-4-6-8-19(12)13/h11H,4-10H2,1-3H3,(H,15,20).
What are the key properties of 1-methyl-1-(2-methylpropyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
1-methyl-1-(2-methylpropyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea has a molecular weight of 279.39 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(2-methylpropyl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea is sourced from PubChem (CID 71936024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).