N-cyclohexyl-3-oxo-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide

C13H21N5O2 — CID 110197869

IUPACN-cyclohexyl-3-oxo-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide
SMILESO=C(NC1CCCCC1)N1CCc2n[nH]c(=O)n2CC1
InChIInChI=1S/C13H21N5O2/c19-12(14-10-4-2-1-3-5-10)17-7-6-11-15-16-13(20)18(11)9-8-17/h10H,1-9H2,(H,14,19)(H,16,20)
InChIKeyTYZVTSVZKQTWGX-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.47
Rot. Bonds1

About N-cyclohexyl-3-oxo-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide

N-cyclohexyl-3-oxo-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide (PubChem CID 110197869) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is N-cyclohexyl-3-oxo-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-3-oxo-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide
PubChem CID110197869
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC NameN-cyclohexyl-3-oxo-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide
SMILESO=C(NC1CCCCC1)N1CCc2n[nH]c(=O)n2CC1
InChIInChI=1S/C13H21N5O2/c19-12(14-10-4-2-1-3-5-10)17-7-6-11-15-16-13(20)18(11)9-8-17/h10H,1-9H2,(H,14,19)(H,16,20)
InChIKeyTYZVTSVZKQTWGX-UHFFFAOYSA-N
XLogP0.47
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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-2H,3H,5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-A]azepin-3-one
CID 91910804
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'-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
3-[(1S)-1-(cyclohexylamino)ethyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 164637395
5-(2-aminoethyl)-4-cyclohexyl-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 50948622
N-cyclohexyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 36281855
(9S)-9-amino-2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 45088990
4-cyclohexyl-3-piperidin-2-yl-1H-1,2,4-triazol-5-one
CID 81480280

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-oxo-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide?
The IUPAC name of N-cyclohexyl-3-oxo-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide (CID 110197869) is N-cyclohexyl-3-oxo-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide.
What is the SMILES notation for N-cyclohexyl-3-oxo-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide?
The canonical SMILES for N-cyclohexyl-3-oxo-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide is O=C(NC1CCCCC1)N1CCc2n[nH]c(=O)n2CC1.
What is the InChIKey of N-cyclohexyl-3-oxo-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide?
The InChIKey is TYZVTSVZKQTWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2/c19-12(14-10-4-2-1-3-5-10)17-7-6-11-15-16-13(20)18(11)9-8-17/h10H,1-9H2,(H,14,19)(H,16,20).
What are the key properties of N-cyclohexyl-3-oxo-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide?
N-cyclohexyl-3-oxo-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide has a molecular weight of 279.34 g/mol, XLogP of 0.47, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-oxo-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide is sourced from PubChem (CID 110197869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).