5-[(1-benzyltriazol-4-yl)methyl]-1H-imidazol-2-amine;phenylmethanamine;5-prop-2-ynyl-1H-imidazol-2-amine;dihydrochloride

C26H32Cl2N10 — CID 161072713

IUPAC5-[(1-benzyltriazol-4-yl)methyl]-1H-imidazol-2-amine;phenylmethanamine;5-prop-2-ynyl-1H-imidazol-2-amine;dihydrochloride
SMILESC#CCc1cnc(N)[nH]1.Cl.Cl.NCc1ccccc1.Nc1ncc(Cc2cn(Cc3ccccc3)nn2)[nH]1
InChIInChI=1S/C13H14N6.C7H9N.C6H7N3.2ClH/c14-13-15-7-11(16-13)6-12-9-19(18-17-12)8-10-4-2-1-3-5-10;8-6-7-4-2-1-3-5-7;1-2-3-5-4-8-6(7)9-5;;/h1-5,7,9H,6,8H2,(H3,14,15,16);1-5H,6,8H2;1,4H,3H2,(H3,7,8,9);2*1H
InChIKeySYCCJHVUKMXILT-UHFFFAOYSA-N
MW555.52 g/mol
LogP3.38
Rot. Bonds6

About 5-[(1-benzyltriazol-4-yl)methyl]-1H-imidazol-2-amine;phenylmethanamine;5-prop-2-ynyl-1H-imidazol-2-amine;dihydrochloride

5-[(1-benzyltriazol-4-yl)methyl]-1H-imidazol-2-amine;phenylmethanamine;5-prop-2-ynyl-1H-imidazol-2-amine;dihydrochloride (PubChem CID 161072713) has the molecular formula C26H32Cl2N10 and a molecular weight of 555.52 g/mol. Its IUPAC name is 5-[(1-benzyltriazol-4-yl)methyl]-1H-imidazol-2-amine;phenylmethanamine;5-prop-2-ynyl-1H-imidazol-2-amine;dihydrochloride.

Molecular Properties

Compound Name5-[(1-benzyltriazol-4-yl)methyl]-1H-imidazol-2-amine;phenylmethanamine;5-prop-2-ynyl-1H-imidazol-2-amine;dihydrochloride
PubChem CID161072713
Molecular FormulaC26H32Cl2N10
Molecular Weight555.52 g/mol
Exact Mass554.22
IUPAC Name5-[(1-benzyltriazol-4-yl)methyl]-1H-imidazol-2-amine;phenylmethanamine;5-prop-2-ynyl-1H-imidazol-2-amine;dihydrochloride
SMILESC#CCc1cnc(N)[nH]1.Cl.Cl.NCc1ccccc1.Nc1ncc(Cc2cn(Cc3ccccc3)nn2)[nH]1
InChIInChI=1S/C13H14N6.C7H9N.C6H7N3.2ClH/c14-13-15-7-11(16-13)6-12-9-19(18-17-12)8-10-4-2-1-3-5-10;8-6-7-4-2-1-3-5-7;1-2-3-5-4-8-6(7)9-5;;/h1-5,7,9H,6,8H2,(H3,14,15,16);1-5H,6,8H2;1,4H,3H2,(H3,7,8,9);2*1H
InChIKeySYCCJHVUKMXILT-UHFFFAOYSA-N
XLogP3.38
TPSA166.13 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.52
LogP ≤ 53.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[(1-benzyltriazol-4-yl)methyl]-1H-imidazol-2-amine;hydrochloride
CID 67064307
5-[[1-(3-phenylprop-2-enyl)triazol-4-yl]methyl]-1H-imidazol-2-amine
CID 76639738
5-[[1-(3H-indol-2-ylmethyl)triazol-4-yl]methyl]-1H-imidazol-2-amine
CID 58264394
1,4-dibenzyltriazole
CID 56663361
2-(1-benzyltriazol-4-yl)ethanamine
CID 83638080
1-benzyl-4-(2-phenylethyl)triazole
CID 56666792
N,N-bis[(1-benzyltriazol-4-yl)methyl]prop-2-yn-1-amine
CID 102139367
2-[2-(1-benzyltriazol-4-yl)ethyl]pyridine
CID 112718307
1-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-5-phenylpentan-2-one
CID 58264426
2-[4-[3-(2-amino-1H-imidazol-5-yl)propyl]triazol-1-yl]-N-benzylacetamide;ethane
CID 143882920
1-benzyl-4-pentyltriazole
CID 71590860
6-[(1-benzyltriazol-4-yl)methyl]-5-methyl-1H-pyrimidine-2,4-dione
CID 118005174

Frequently Asked Questions

What is the IUPAC name of 5-[(1-benzyltriazol-4-yl)methyl]-1H-imidazol-2-amine;phenylmethanamine;5-prop-2-ynyl-1H-imidazol-2-amine;dihydrochloride?
The IUPAC name of 5-[(1-benzyltriazol-4-yl)methyl]-1H-imidazol-2-amine;phenylmethanamine;5-prop-2-ynyl-1H-imidazol-2-amine;dihydrochloride (CID 161072713) is 5-[(1-benzyltriazol-4-yl)methyl]-1H-imidazol-2-amine;phenylmethanamine;5-prop-2-ynyl-1H-imidazol-2-amine;dihydrochloride.
What is the SMILES notation for 5-[(1-benzyltriazol-4-yl)methyl]-1H-imidazol-2-amine;phenylmethanamine;5-prop-2-ynyl-1H-imidazol-2-amine;dihydrochloride?
The canonical SMILES for 5-[(1-benzyltriazol-4-yl)methyl]-1H-imidazol-2-amine;phenylmethanamine;5-prop-2-ynyl-1H-imidazol-2-amine;dihydrochloride is C#CCc1cnc(N)[nH]1.Cl.Cl.NCc1ccccc1.Nc1ncc(Cc2cn(Cc3ccccc3)nn2)[nH]1.
What is the InChIKey of 5-[(1-benzyltriazol-4-yl)methyl]-1H-imidazol-2-amine;phenylmethanamine;5-prop-2-ynyl-1H-imidazol-2-amine;dihydrochloride?
The InChIKey is SYCCJHVUKMXILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6.C7H9N.C6H7N3.2ClH/c14-13-15-7-11(16-13)6-12-9-19(18-17-12)8-10-4-2-1-3-5-10;8-6-7-4-2-1-3-5-7;1-2-3-5-4-8-6(7)9-5;;/h1-5,7,9H,6,8H2,(H3,14,15,16);1-5H,6,8H2;1,4H,3H2,(H3,7,8,9);2*1H.
What are the key properties of 5-[(1-benzyltriazol-4-yl)methyl]-1H-imidazol-2-amine;phenylmethanamine;5-prop-2-ynyl-1H-imidazol-2-amine;dihydrochloride?
5-[(1-benzyltriazol-4-yl)methyl]-1H-imidazol-2-amine;phenylmethanamine;5-prop-2-ynyl-1H-imidazol-2-amine;dihydrochloride has a molecular weight of 555.52 g/mol, XLogP of 3.38, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-benzyltriazol-4-yl)methyl]-1H-imidazol-2-amine;phenylmethanamine;5-prop-2-ynyl-1H-imidazol-2-amine;dihydrochloride is sourced from PubChem (CID 161072713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).