N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]bicyclo[3.2.0]hept-3-en-6-amine

C16H18N4 — CID 43789664

IUPACN-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]bicyclo[3.2.0]hept-3-en-6-amine
SMILESCn1cnnc1-c1cccc(NC2CC3CC=CC32)c1
InChIInChI=1S/C16H18N4/c1-20-10-17-19-16(20)12-5-2-6-13(8-12)18-15-9-11-4-3-7-14(11)15/h2-3,5-8,10-11,14-15,18H,4,9H2,1H3
InChIKeySJNVJSREKWXPNM-UHFFFAOYSA-N
MW266.35 g/mol
LogP2.86
Rot. Bonds3

About N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]bicyclo[3.2.0]hept-3-en-6-amine

N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]bicyclo[3.2.0]hept-3-en-6-amine (PubChem CID 43789664) has the molecular formula C16H18N4 and a molecular weight of 266.35 g/mol. Its IUPAC name is N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]bicyclo[3.2.0]hept-3-en-6-amine.

Molecular Properties

Compound NameN-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]bicyclo[3.2.0]hept-3-en-6-amine
PubChem CID43789664
Molecular FormulaC16H18N4
Molecular Weight266.35 g/mol
Exact Mass266.15
IUPAC NameN-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]bicyclo[3.2.0]hept-3-en-6-amine
SMILESCn1cnnc1-c1cccc(NC2CC3CC=CC32)c1
InChIInChI=1S/C16H18N4/c1-20-10-17-19-16(20)12-5-2-6-13(8-12)18-15-9-11-4-3-7-14(11)15/h2-3,5-8,10-11,14-15,18H,4,9H2,1H3
InChIKeySJNVJSREKWXPNM-UHFFFAOYSA-N
XLogP2.86
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methyl-1,2,4-triazol-3-yl)-N-(2,4,4-trimethylcyclopentyl)aniline
CID 106662157
N-(3-bromophenyl)bicyclo[3.2.0]hept-3-en-6-amine
CID 43762853
1-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]cyclohexane-1,3-diamine
CID 79458662
N-(dicyclopropylmethyl)-3-(4-methyl-1,2,4-triazol-3-yl)aniline
CID 43738680
N-tert-butyl-3-(4-methyl-1,2,4-triazol-3-yl)aniline
CID 58709894
1-cyclohexyl-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]piperidin-4-amine
CID 75472388
N-(2,2-dimethylpropyl)-3-(4-methyl-1,2,4-triazol-3-yl)aniline
CID 61326180
N-(3-methylbutan-2-yl)-3-(4-methyl-1,2,4-triazol-3-yl)aniline
CID 43738672
N-(1-cyclopentylethyl)-3-(4-methyl-1,2,4-triazol-3-yl)aniline
CID 62634097
3-(4-methyl-1,2,4-triazol-3-yl)-N-(piperidin-3-ylmethyl)aniline
CID 80554256
1-[3-(6-bicyclo[3.2.0]hept-3-enylamino)phenyl]imidazolidin-2-one
CID 43783655
9-amino-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120985667

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]bicyclo[3.2.0]hept-3-en-6-amine?
The IUPAC name of N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]bicyclo[3.2.0]hept-3-en-6-amine (CID 43789664) is N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]bicyclo[3.2.0]hept-3-en-6-amine.
What is the SMILES notation for N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]bicyclo[3.2.0]hept-3-en-6-amine?
The canonical SMILES for N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]bicyclo[3.2.0]hept-3-en-6-amine is Cn1cnnc1-c1cccc(NC2CC3CC=CC32)c1.
What is the InChIKey of N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]bicyclo[3.2.0]hept-3-en-6-amine?
The InChIKey is SJNVJSREKWXPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4/c1-20-10-17-19-16(20)12-5-2-6-13(8-12)18-15-9-11-4-3-7-14(11)15/h2-3,5-8,10-11,14-15,18H,4,9H2,1H3.
What are the key properties of N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]bicyclo[3.2.0]hept-3-en-6-amine?
N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]bicyclo[3.2.0]hept-3-en-6-amine has a molecular weight of 266.35 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]bicyclo[3.2.0]hept-3-en-6-amine is sourced from PubChem (CID 43789664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).