N-(1H-1,2,4-triazol-5-ylmethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

C14H18N4 — CID 54884775

IUPACN-(1H-1,2,4-triazol-5-ylmethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESc1ccc2c(c1)CCCCC2NCc1ncn[nH]1
InChIInChI=1S/C14H18N4/c1-3-7-12-11(5-1)6-2-4-8-13(12)15-9-14-16-10-17-18-14/h1,3,5,7,10,13,15H,2,4,6,8-9H2,(H,16,17,18)
InChIKeyVOGCYPYLVLTXSB-UHFFFAOYSA-N
MW242.33 g/mol
LogP2.36
Rot. Bonds3

About N-(1H-1,2,4-triazol-5-ylmethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

N-(1H-1,2,4-triazol-5-ylmethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (PubChem CID 54884775) has the molecular formula C14H18N4 and a molecular weight of 242.33 g/mol. Its IUPAC name is N-(1H-1,2,4-triazol-5-ylmethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.

Molecular Properties

Compound NameN-(1H-1,2,4-triazol-5-ylmethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
PubChem CID54884775
Molecular FormulaC14H18N4
Molecular Weight242.33 g/mol
Exact Mass242.15
IUPAC NameN-(1H-1,2,4-triazol-5-ylmethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESc1ccc2c(c1)CCCCC2NCc1ncn[nH]1
InChIInChI=1S/C14H18N4/c1-3-7-12-11(5-1)6-2-4-8-13(12)15-9-14-16-10-17-18-14/h1,3,5,7,10,13,15H,2,4,6,8-9H2,(H,16,17,18)
InChIKeyVOGCYPYLVLTXSB-UHFFFAOYSA-N
XLogP2.36
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.33
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-(1H-1,2,4-triazol-5-ylmethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine with MolForge

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Related Compounds

4-fluoro-N-(1H-1,2,4-triazol-5-ylmethyl)-2,3-dihydro-1H-inden-1-amine
CID 83065642
N-(1H-1,2,4-triazol-5-ylmethyl)cycloheptanamine
CID 60978223
N-(cyclopentylmethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 43370921
N-[(4-methyl-1,3-thiazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 63280017
N-[(5-methyl-2-pyridinyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 80708052
N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 3755839
N-cyclopentyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 43095434
N-(2-pyridin-2-ylethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 43193645
N'-(1,2,3,4-tetrahydronaphthalen-1-yl)ethane-1,2-diamine
CID 60888348
N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
CID 75512640
N-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 86913987
N-cyclohexyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 43094582

Frequently Asked Questions

What is the IUPAC name of N-(1H-1,2,4-triazol-5-ylmethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The IUPAC name of N-(1H-1,2,4-triazol-5-ylmethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (CID 54884775) is N-(1H-1,2,4-triazol-5-ylmethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.
What is the SMILES notation for N-(1H-1,2,4-triazol-5-ylmethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The canonical SMILES for N-(1H-1,2,4-triazol-5-ylmethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is c1ccc2c(c1)CCCCC2NCc1ncn[nH]1.
What is the InChIKey of N-(1H-1,2,4-triazol-5-ylmethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The InChIKey is VOGCYPYLVLTXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4/c1-3-7-12-11(5-1)6-2-4-8-13(12)15-9-14-16-10-17-18-14/h1,3,5,7,10,13,15H,2,4,6,8-9H2,(H,16,17,18).
What are the key properties of N-(1H-1,2,4-triazol-5-ylmethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
N-(1H-1,2,4-triazol-5-ylmethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine has a molecular weight of 242.33 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-1,2,4-triazol-5-ylmethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is sourced from PubChem (CID 54884775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).