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

C17H27N5O — CID 91910750

IUPAC1-cyclohexyl-3-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea
SMILESO=C(NC1CCCCC1)NC1CCc2nnc(C3CC3)n2CC1
InChIInChI=1S/C17H27N5O/c23-17(18-13-4-2-1-3-5-13)19-14-8-9-15-20-21-16(12-6-7-12)22(15)11-10-14/h12-14H,1-11H2,(H2,18,19,23)
InChIKeyOYXLRFFRXRTLEK-UHFFFAOYSA-N
MW317.44 g/mol
LogP2.49
Rot. Bonds3

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

1-cyclohexyl-3-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea (PubChem CID 91910750) has the molecular formula C17H27N5O and a molecular weight of 317.44 g/mol. Its IUPAC name is 1-cyclohexyl-3-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea.

Molecular Properties

Compound Name1-cyclohexyl-3-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea
PubChem CID91910750
Molecular FormulaC17H27N5O
Molecular Weight317.44 g/mol
Exact Mass317.22
IUPAC Name1-cyclohexyl-3-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea
SMILESO=C(NC1CCCCC1)NC1CCc2nnc(C3CC3)n2CC1
InChIInChI=1S/C17H27N5O/c23-17(18-13-4-2-1-3-5-13)19-14-8-9-15-20-21-16(12-6-7-12)22(15)11-10-14/h12-14H,1-11H2,(H2,18,19,23)
InChIKeyOYXLRFFRXRTLEK-UHFFFAOYSA-N
XLogP2.49
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[1-(Cyclopropylmethyl)piperidin-2-yl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 110263069
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
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
1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]urea
CID 132373326
3,3-difluoro-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]piperidine-1-carboxamide
CID 139014232
N-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)-3,3,3-trifluoropropanamide
CID 177880182
N-[[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide
CID 42167106

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea?
The IUPAC name of 1-cyclohexyl-3-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea (CID 91910750) is 1-cyclohexyl-3-(3-cyclopropyl-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-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea?
The canonical SMILES for 1-cyclohexyl-3-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea is O=C(NC1CCCCC1)NC1CCc2nnc(C3CC3)n2CC1.
What is the InChIKey of 1-cyclohexyl-3-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea?
The InChIKey is OYXLRFFRXRTLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O/c23-17(18-13-4-2-1-3-5-13)19-14-8-9-15-20-21-16(12-6-7-12)22(15)11-10-14/h12-14H,1-11H2,(H2,18,19,23).
What are the key properties of 1-cyclohexyl-3-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea?
1-cyclohexyl-3-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea has a molecular weight of 317.44 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(3-cyclopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)urea is sourced from PubChem (CID 91910750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).