3-N-[7-(cyclohexylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1H-1,2,4-triazole-3,5-diamine

C19H28N6 — CID 175862730

IUPAC3-N-[7-(cyclohexylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc3c(c2)CCC(NC2CCCCC2)CC3)n[nH]1
InChIInChI=1S/C19H28N6/c20-18-23-19(25-24-18)22-17-11-7-13-6-9-16(10-8-14(13)12-17)21-15-4-2-1-3-5-15/h7,11-12,15-16,21H,1-6,8-10H2,(H4,20,22,23,24,25)
InChIKeyXEEHTSICOHJEEK-UHFFFAOYSA-N
MW340.47 g/mol
LogP3.30
Rot. Bonds4

About 3-N-[7-(cyclohexylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1H-1,2,4-triazole-3,5-diamine

3-N-[7-(cyclohexylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 175862730) has the molecular formula C19H28N6 and a molecular weight of 340.47 g/mol. Its IUPAC name is 3-N-[7-(cyclohexylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[7-(cyclohexylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID175862730
Molecular FormulaC19H28N6
Molecular Weight340.47 g/mol
Exact Mass340.24
IUPAC Name3-N-[7-(cyclohexylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2ccc3c(c2)CCC(NC2CCCCC2)CC3)n[nH]1
InChIInChI=1S/C19H28N6/c20-18-23-19(25-24-18)22-17-11-7-13-6-9-16(10-8-14(13)12-17)21-15-4-2-1-3-5-15/h7,11-12,15-16,21H,1-6,8-10H2,(H4,20,22,23,24,25)
InChIKeyXEEHTSICOHJEEK-UHFFFAOYSA-N
XLogP3.30
TPSA91.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-N-[7-(cyclohexylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1H-1,2,4-triazole-3,5-diamine with MolForge

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Launch Full Analysis

Related Compounds

3-N-[(7R)-7-(cyclopentylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1-(3,4-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl)-1,2,4-triazole-3,5-diamine
CID 44609130
3-N-(4-fluorophenyl)-1H-1,2,4-triazole-3,5-diamine
CID 66490179
2-N-(7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)pyrimidine-2,4-diamine
CID 175860154
3-N-(6-methyl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)-1H-1,2,4-triazole-3,5-diamine
CID 154976323
3-N-[4-chloro-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 72714706
3-N-(3-bromophenyl)-1H-1,2,4-triazole-3,5-diamine
CID 72715731
N-cyclohexyl-5,6,7,8,9,10,11,12-octahydrobenzo[10]annulen-3-amine
CID 137448864
4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]benzonitrile
CID 72714702
3-N-(4-methyl-3-nitrosophenyl)-1H-1,2,4-triazole-3,5-diamine
CID 129131953
3-N-(3-tert-butylphenyl)-1H-1,2,4-triazole-3,5-diamine
CID 72715650
3-N-[4-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 118632483
3-N-[3-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 22344680

Frequently Asked Questions

What is the IUPAC name of 3-N-[7-(cyclohexylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[7-(cyclohexylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1H-1,2,4-triazole-3,5-diamine (CID 175862730) is 3-N-[7-(cyclohexylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[7-(cyclohexylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[7-(cyclohexylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1H-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2ccc3c(c2)CCC(NC2CCCCC2)CC3)n[nH]1.
What is the InChIKey of 3-N-[7-(cyclohexylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is XEEHTSICOHJEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6/c20-18-23-19(25-24-18)22-17-11-7-13-6-9-16(10-8-14(13)12-17)21-15-4-2-1-3-5-15/h7,11-12,15-16,21H,1-6,8-10H2,(H4,20,22,23,24,25).
What are the key properties of 3-N-[7-(cyclohexylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[7-(cyclohexylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 340.47 g/mol, XLogP of 3.30, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[7-(cyclohexylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 175862730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).