N-tert-butyl-6-(4-methyl-1,2,4-triazol-3-yl)cyclohepta-1,4,6-trien-1-amine

C14H20N4 — CID 143181223

IUPACN-tert-butyl-6-(4-methyl-1,2,4-triazol-3-yl)cyclohepta-1,4,6-trien-1-amine
SMILESCn1cnnc1C1=CC(NC(C)(C)C)=CCC=C1
InChIInChI=1S/C14H20N4/c1-14(2,3)16-12-8-6-5-7-11(9-12)13-17-15-10-18(13)4/h5,7-10,16H,6H2,1-4H3
InChIKeyWKMLKVJRWFAYIX-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.43
Rot. Bonds2

About N-tert-butyl-6-(4-methyl-1,2,4-triazol-3-yl)cyclohepta-1,4,6-trien-1-amine

N-tert-butyl-6-(4-methyl-1,2,4-triazol-3-yl)cyclohepta-1,4,6-trien-1-amine (PubChem CID 143181223) has the molecular formula C14H20N4 and a molecular weight of 244.34 g/mol. Its IUPAC name is N-tert-butyl-6-(4-methyl-1,2,4-triazol-3-yl)cyclohepta-1,4,6-trien-1-amine.

Molecular Properties

Compound NameN-tert-butyl-6-(4-methyl-1,2,4-triazol-3-yl)cyclohepta-1,4,6-trien-1-amine
PubChem CID143181223
Molecular FormulaC14H20N4
Molecular Weight244.34 g/mol
Exact Mass244.17
IUPAC NameN-tert-butyl-6-(4-methyl-1,2,4-triazol-3-yl)cyclohepta-1,4,6-trien-1-amine
SMILESCn1cnnc1C1=CC(NC(C)(C)C)=CCC=C1
InChIInChI=1S/C14H20N4/c1-14(2,3)16-12-8-6-5-7-11(9-12)13-17-15-10-18(13)4/h5,7-10,16H,6H2,1-4H3
InChIKeyWKMLKVJRWFAYIX-UHFFFAOYSA-N
XLogP2.43
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-tert-butyl-6-(4-methyl-1,2,4-triazol-3-yl)cyclohepta-1,4,6-trien-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

13-Methyl-4,5,7,13-tetrazatricyclo[8.3.0.03,7]trideca-1,3,5,8,10-pentaene
CID 57209093
N,N-dimethyl-3-(4-methyl-1,2,4-triazol-3-yl)benzene-4-id-1-amine;iridium
CID 57648579
4-Methyl-3-penta-1,3-dien-2-yl-1,2,4-triazole
CID 123675277
3,4-dimethyl-5-[(E,1Z)-1-(2-methyl-1,2-dihydropyrrol-3-ylidene)but-2-en-2-yl]-1,2,4-triazole
CID 142140854
(4Z)-N-ethyl-6-methyl-3-methylidene-5-(5-methyl-1,2,4-triazol-1-yl)hepta-1,4,6-trien-2-amine
CID 143342785
ethane;(E)-1-(4-ethenyl-1,2,4-triazol-3-yl)-N-methylbut-1-en-2-amine
CID 162735800
ethane;(E)-1-(4-ethenyl-1,2,4-triazol-3-yl)-N-methylbut-1-en-2-amine
CID 162736478
(Z)-4-[7-(5,5-dimethyl-[1,2,4]triazolo[4,3-a]azepin-7-yl)-4,4-dimethylazepin-2-yl]-2-methyl-4-methylsulfanylbut-3-en-2-amine
CID 167025482
3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-methyl-1,2,4-triazole
CID 171820435
(2Z,4E)-2-(2-methylpropylamino)-5-(4-methyl-1,2,4-triazol-3-yl)hexa-2,4-dienenitrile
CID 174277248
5-(1-Ethyl-2-methylene-1,2-dihydropyridin-3-YL)-4-methyl-4H-1,2,4-triazol+
CID 137701590
4-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-N,N-dimethyl-5-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1,2,4-triazol-3-amine
CID 143333572

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-6-(4-methyl-1,2,4-triazol-3-yl)cyclohepta-1,4,6-trien-1-amine?
The IUPAC name of N-tert-butyl-6-(4-methyl-1,2,4-triazol-3-yl)cyclohepta-1,4,6-trien-1-amine (CID 143181223) is N-tert-butyl-6-(4-methyl-1,2,4-triazol-3-yl)cyclohepta-1,4,6-trien-1-amine.
What is the SMILES notation for N-tert-butyl-6-(4-methyl-1,2,4-triazol-3-yl)cyclohepta-1,4,6-trien-1-amine?
The canonical SMILES for N-tert-butyl-6-(4-methyl-1,2,4-triazol-3-yl)cyclohepta-1,4,6-trien-1-amine is Cn1cnnc1C1=CC(NC(C)(C)C)=CCC=C1.
What is the InChIKey of N-tert-butyl-6-(4-methyl-1,2,4-triazol-3-yl)cyclohepta-1,4,6-trien-1-amine?
The InChIKey is WKMLKVJRWFAYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4/c1-14(2,3)16-12-8-6-5-7-11(9-12)13-17-15-10-18(13)4/h5,7-10,16H,6H2,1-4H3.
What are the key properties of N-tert-butyl-6-(4-methyl-1,2,4-triazol-3-yl)cyclohepta-1,4,6-trien-1-amine?
N-tert-butyl-6-(4-methyl-1,2,4-triazol-3-yl)cyclohepta-1,4,6-trien-1-amine has a molecular weight of 244.34 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-6-(4-methyl-1,2,4-triazol-3-yl)cyclohepta-1,4,6-trien-1-amine is sourced from PubChem (CID 143181223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).