7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

C13H22N4O — CID 110197867

IUPAC7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESO=c1[nH]nc2n1CCN(CC1CCCCC1)CC2
InChIInChI=1S/C13H22N4O/c18-13-15-14-12-6-7-16(8-9-17(12)13)10-11-4-2-1-3-5-11/h11H,1-10H2,(H,15,18)
InChIKeyWNCLCQIDOJHIQU-UHFFFAOYSA-N
MW250.35 g/mol
LogP1.01
Rot. Bonds2

About 7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one

7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (PubChem CID 110197867) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.

Molecular Properties

Compound Name7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
PubChem CID110197867
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one
SMILESO=c1[nH]nc2n1CCN(CC1CCCCC1)CC2
InChIInChI=1S/C13H22N4O/c18-13-15-14-12-6-7-16(8-9-17(12)13)10-11-4-2-1-3-5-11/h11H,1-10H2,(H,15,18)
InChIKeyWNCLCQIDOJHIQU-UHFFFAOYSA-N
XLogP1.01
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The IUPAC name of 7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one (CID 110197867) is 7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one.
What is the SMILES notation for 7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The canonical SMILES for 7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is O=c1[nH]nc2n1CCN(CC1CCCCC1)CC2.
What is the InChIKey of 7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
The InChIKey is WNCLCQIDOJHIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c18-13-15-14-12-6-7-16(8-9-17(12)13)10-11-4-2-1-3-5-11/h11H,1-10H2,(H,15,18).
What are the key properties of 7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one?
7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one has a molecular weight of 250.35 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-2H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-one is sourced from PubChem (CID 110197867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).