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

C14H18N4 — CID 39869482

IUPAC2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline
SMILESCc1c(N)cccc1-c1nnc2n1CCCCC2
InChIInChI=1S/C14H18N4/c1-10-11(6-5-7-12(10)15)14-17-16-13-8-3-2-4-9-18(13)14/h5-7H,2-4,8-9,15H2,1H3
InChIKeyDCCJGJQHVLKHSQ-UHFFFAOYSA-N
MW242.33 g/mol
LogP2.56
Rot. Bonds1

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

2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline (PubChem CID 39869482) has the molecular formula C14H18N4 and a molecular weight of 242.33 g/mol. Its IUPAC name is 2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline.

Molecular Properties

Compound Name2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline
PubChem CID39869482
Molecular FormulaC14H18N4
Molecular Weight242.33 g/mol
Exact Mass242.15
IUPAC Name2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline
SMILESCc1c(N)cccc1-c1nnc2n1CCCCC2
InChIInChI=1S/C14H18N4/c1-10-11(6-5-7-12(10)15)14-17-16-13-8-3-2-4-9-18(13)14/h5-7H,2-4,8-9,15H2,1H3
InChIKeyDCCJGJQHVLKHSQ-UHFFFAOYSA-N
XLogP2.56
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.33
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline?
The IUPAC name of 2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline (CID 39869482) is 2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline.
What is the SMILES notation for 2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline?
The canonical SMILES for 2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline is Cc1c(N)cccc1-c1nnc2n1CCCCC2.
What is the InChIKey of 2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline?
The InChIKey is DCCJGJQHVLKHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4/c1-10-11(6-5-7-12(10)15)14-17-16-13-8-3-2-4-9-18(13)14/h5-7H,2-4,8-9,15H2,1H3.
What are the key properties of 2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline?
2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline has a molecular weight of 242.33 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)aniline is sourced from PubChem (CID 39869482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).