4-methyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexan-1-amine

C16H28N4 — CID 43746922

IUPAC4-methyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexan-1-amine
SMILESCC1CCC(NC(C)c2nnc3n2CCCCC3)CC1
InChIInChI=1S/C16H28N4/c1-12-7-9-14(10-8-12)17-13(2)16-19-18-15-6-4-3-5-11-20(15)16/h12-14,17H,3-11H2,1-2H3
InChIKeyWUSSDWPKEOCWAY-UHFFFAOYSA-N
MW276.43 g/mol
LogP3.23
Rot. Bonds3

About 4-methyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexan-1-amine

4-methyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexan-1-amine (PubChem CID 43746922) has the molecular formula C16H28N4 and a molecular weight of 276.43 g/mol. Its IUPAC name is 4-methyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexan-1-amine.

Molecular Properties

Compound Name4-methyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexan-1-amine
PubChem CID43746922
Molecular FormulaC16H28N4
Molecular Weight276.43 g/mol
Exact Mass276.23
IUPAC Name4-methyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexan-1-amine
SMILESCC1CCC(NC(C)c2nnc3n2CCCCC3)CC1
InChIInChI=1S/C16H28N4/c1-12-7-9-14(10-8-12)17-13(2)16-19-18-15-6-4-3-5-11-20(15)16/h12-14,17H,3-11H2,1-2H3
InChIKeyWUSSDWPKEOCWAY-UHFFFAOYSA-N
XLogP3.23
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.43
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexan-1-amine?
The IUPAC name of 4-methyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexan-1-amine (CID 43746922) is 4-methyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexan-1-amine.
What is the SMILES notation for 4-methyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexan-1-amine?
The canonical SMILES for 4-methyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexan-1-amine is CC1CCC(NC(C)c2nnc3n2CCCCC3)CC1.
What is the InChIKey of 4-methyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexan-1-amine?
The InChIKey is WUSSDWPKEOCWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4/c1-12-7-9-14(10-8-12)17-13(2)16-19-18-15-6-4-3-5-11-20(15)16/h12-14,17H,3-11H2,1-2H3.
What are the key properties of 4-methyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexan-1-amine?
4-methyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexan-1-amine has a molecular weight of 276.43 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]cyclohexan-1-amine is sourced from PubChem (CID 43746922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).