1-[6-[6-(dimethylamino)-4-iminoheptyl]-3-pyridinyl]-1,2,4-triazole-3,5-diamine

C16H26N8 — CID 174600584

IUPAC1-[6-[6-(dimethylamino)-4-iminoheptyl]-3-pyridinyl]-1,2,4-triazole-3,5-diamine
SMILES[H]/N=C(/CCCc1ccc(-n2nc(N)nc2N)cn1)CC(C)N(C)C
InChIInChI=1S/C16H26N8/c1-11(23(2)3)9-12(17)5-4-6-13-7-8-14(10-20-13)24-16(19)21-15(18)22-24/h7-8,10-11,17H,4-6,9H2,1-3H3,(H4,18,19,21,22)/b17-12-
InChIKeyCZKQDBDTPPDUCS-ATVHPVEESA-N
MW330.44 g/mol
LogP1.51
Rot. Bonds8

About 1-[6-[6-(dimethylamino)-4-iminoheptyl]-3-pyridinyl]-1,2,4-triazole-3,5-diamine

1-[6-[6-(dimethylamino)-4-iminoheptyl]-3-pyridinyl]-1,2,4-triazole-3,5-diamine (PubChem CID 174600584) has the molecular formula C16H26N8 and a molecular weight of 330.44 g/mol. Its IUPAC name is 1-[6-[6-(dimethylamino)-4-iminoheptyl]-3-pyridinyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-[6-[6-(dimethylamino)-4-iminoheptyl]-3-pyridinyl]-1,2,4-triazole-3,5-diamine
PubChem CID174600584
Molecular FormulaC16H26N8
Molecular Weight330.44 g/mol
Exact Mass330.23
IUPAC Name1-[6-[6-(dimethylamino)-4-iminoheptyl]-3-pyridinyl]-1,2,4-triazole-3,5-diamine
SMILES[H]/N=C(/CCCc1ccc(-n2nc(N)nc2N)cn1)CC(C)N(C)C
InChIInChI=1S/C16H26N8/c1-11(23(2)3)9-12(17)5-4-6-13-7-8-14(10-20-13)24-16(19)21-15(18)22-24/h7-8,10-11,17H,4-6,9H2,1-3H3,(H4,18,19,21,22)/b17-12-
InChIKeyCZKQDBDTPPDUCS-ATVHPVEESA-N
XLogP1.51
TPSA122.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[6-(dimethylamino)-4-iminoheptyl]-3-pyridinyl]-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-[6-[6-(dimethylamino)-4-iminoheptyl]-3-pyridinyl]-1,2,4-triazole-3,5-diamine (CID 174600584) is 1-[6-[6-(dimethylamino)-4-iminoheptyl]-3-pyridinyl]-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-[6-[6-(dimethylamino)-4-iminoheptyl]-3-pyridinyl]-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-[6-[6-(dimethylamino)-4-iminoheptyl]-3-pyridinyl]-1,2,4-triazole-3,5-diamine is [H]/N=C(/CCCc1ccc(-n2nc(N)nc2N)cn1)CC(C)N(C)C.
What is the InChIKey of 1-[6-[6-(dimethylamino)-4-iminoheptyl]-3-pyridinyl]-1,2,4-triazole-3,5-diamine?
The InChIKey is CZKQDBDTPPDUCS-ATVHPVEESA-N. The full InChI is InChI=1S/C16H26N8/c1-11(23(2)3)9-12(17)5-4-6-13-7-8-14(10-20-13)24-16(19)21-15(18)22-24/h7-8,10-11,17H,4-6,9H2,1-3H3,(H4,18,19,21,22)/b17-12-.
What are the key properties of 1-[6-[6-(dimethylamino)-4-iminoheptyl]-3-pyridinyl]-1,2,4-triazole-3,5-diamine?
1-[6-[6-(dimethylamino)-4-iminoheptyl]-3-pyridinyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 330.44 g/mol, XLogP of 1.51, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[6-(dimethylamino)-4-iminoheptyl]-3-pyridinyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 174600584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).