1-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-propylurea

C15H25N5O2 — CID 91922684

IUPAC1-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-propylurea
SMILESCCCNC(=O)NC1CCc2nn(CC3CC3)c(=O)n2CC1
InChIInChI=1S/C15H25N5O2/c1-2-8-16-14(21)17-12-5-6-13-18-20(10-11-3-4-11)15(22)19(13)9-7-12/h11-12H,2-10H2,1H3,(H2,16,17,21)
InChIKeyRAJGETCOIKCCAZ-UHFFFAOYSA-N
MW307.40 g/mol
LogP0.87
Rot. Bonds5

About 1-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-propylurea

1-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-propylurea (PubChem CID 91922684) has the molecular formula C15H25N5O2 and a molecular weight of 307.40 g/mol. Its IUPAC name is 1-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-propylurea.

Molecular Properties

Compound Name1-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-propylurea
PubChem CID91922684
Molecular FormulaC15H25N5O2
Molecular Weight307.40 g/mol
Exact Mass307.20
IUPAC Name1-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-propylurea
SMILESCCCNC(=O)NC1CCc2nn(CC3CC3)c(=O)n2CC1
InChIInChI=1S/C15H25N5O2/c1-2-8-16-14(21)17-12-5-6-13-18-20(10-11-3-4-11)15(22)19(13)9-7-12/h11-12H,2-10H2,1H3,(H2,16,17,21)
InChIKeyRAJGETCOIKCCAZ-UHFFFAOYSA-N
XLogP0.87
TPSA80.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-Cyclohexyl-2-methyl-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-D][1,4]diazepine-7-carboxamide
CID 110197888
2-Methyl-7-(methylamino)-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-3-one
CID 90488130
7-Amino-2-methyl-6,7,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-a]azepin-3(5H)-one
CID 90488132
7-Amino-2-(cyclopropylmethyl)-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-3-one
CID 90488133
2-(Cyclopropylmethyl)-7-(methylamino)-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-3-one
CID 90488134
2-(Cyclopropylmethyl)-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-D][1,4]diazepin-3-one
CID 91910676
N-cyclohexyl-N'-[2-(cyclopropylmethyl)-3-oxo-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepin-7-yl]urea
CID 91910856
N-Cyclohexyl-2-(cyclopropylmethyl)-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-D][1,4]diazepine-7-carboxamide
CID 91922471
N-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]butane-1-sulfonamide
CID 91922691
N'-isobutyl-N-methyl-N-(2-methyl-3-oxo-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea
CID 91922716
2-(Cyclopropylmethyl)-7-[(dimethylsulfamoyl)(methyl)amino]-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-3-one
CID 124074651
3,3,3-trifluoro-N-[2-(3-methylbutyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]propanamide
CID 177884059

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-propylurea?
The IUPAC name of 1-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-propylurea (CID 91922684) is 1-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-propylurea.
What is the SMILES notation for 1-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-propylurea?
The canonical SMILES for 1-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-propylurea is CCCNC(=O)NC1CCc2nn(CC3CC3)c(=O)n2CC1.
What is the InChIKey of 1-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-propylurea?
The InChIKey is RAJGETCOIKCCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O2/c1-2-8-16-14(21)17-12-5-6-13-18-20(10-11-3-4-11)15(22)19(13)9-7-12/h11-12H,2-10H2,1H3,(H2,16,17,21).
What are the key properties of 1-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-propylurea?
1-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-propylurea has a molecular weight of 307.40 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-3-propylurea is sourced from PubChem (CID 91922684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).