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

C18H29N5O2 — CID 91910856

IUPAC1-cyclohexyl-3-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]urea
SMILESO=C(NC1CCCCC1)NC1CCc2nn(CC3CC3)c(=O)n2CC1
InChIInChI=1S/C18H29N5O2/c24-17(19-14-4-2-1-3-5-14)20-15-8-9-16-21-23(12-13-6-7-13)18(25)22(16)11-10-15/h13-15H,1-12H2,(H2,19,20,24)
InChIKeyKHMSHJNUPOVTAU-UHFFFAOYSA-N
MW347.46 g/mol
LogP1.79
Rot. Bonds4

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

1-cyclohexyl-3-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]urea (PubChem CID 91910856) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 1-cyclohexyl-3-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]urea
PubChem CID91910856
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC Name1-cyclohexyl-3-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]urea
SMILESO=C(NC1CCCCC1)NC1CCc2nn(CC3CC3)c(=O)n2CC1
InChIInChI=1S/C18H29N5O2/c24-17(19-14-4-2-1-3-5-14)20-15-8-9-16-21-23(12-13-6-7-13)18(25)22(16)11-10-15/h13-15H,1-12H2,(H2,19,20,24)
InChIKeyKHMSHJNUPOVTAU-UHFFFAOYSA-N
XLogP1.79
TPSA80.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-cyclohexyl-3-[2-(cyclopropylmethyl)-3-oxo-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

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-(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
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-2,5,6,7,8,9-hexahydro-3H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-N'-propylurea
CID 91922684
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
N-Cyclohexyl-3-oxo-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-D][1,4]diazepine-7-carboxamide
CID 110197869
N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]azepane-1-carboxamide
CID 51085103
1-(1-Cyclopropylethyl)-1-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea
CID 53499335
1-[(1S)-1-cyclopropylethyl]-1-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea
CID 94183719
1-[(1R)-1-cyclopropylethyl]-1-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]urea
CID 94183720

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]urea?
The IUPAC name of 1-cyclohexyl-3-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]urea (CID 91910856) is 1-cyclohexyl-3-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]urea?
The canonical SMILES for 1-cyclohexyl-3-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]urea is O=C(NC1CCCCC1)NC1CCc2nn(CC3CC3)c(=O)n2CC1.
What is the InChIKey of 1-cyclohexyl-3-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]urea?
The InChIKey is KHMSHJNUPOVTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2/c24-17(19-14-4-2-1-3-5-14)20-15-8-9-16-21-23(12-13-6-7-13)18(25)22(16)11-10-15/h13-15H,1-12H2,(H2,19,20,24).
What are the key properties of 1-cyclohexyl-3-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]urea?
1-cyclohexyl-3-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]urea has a molecular weight of 347.46 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]urea is sourced from PubChem (CID 91910856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).