ethane;1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-N-methyl-1,2,4-triazole-3,5-diamine

C12H21N5 — CID 142899561

IUPACethane;1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-N-methyl-1,2,4-triazole-3,5-diamine
SMILESC=C/C(=C\C=C/C)n1nc(NC)nc1N.CC
InChIInChI=1S/C10H15N5.C2H6/c1-4-6-7-8(5-2)15-9(11)13-10(12-3)14-15;1-2/h4-7H,2H2,1,3H3,(H3,11,12,13,14);1-2H3/b6-4-,8-7+;
InChIKeyMQDZHBDSNHFCDL-KXMXVLADSA-N
MW235.33 g/mol
LogP2.53
Rot. Bonds4

About ethane;1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-N-methyl-1,2,4-triazole-3,5-diamine

ethane;1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-N-methyl-1,2,4-triazole-3,5-diamine (PubChem CID 142899561) has the molecular formula C12H21N5 and a molecular weight of 235.33 g/mol. Its IUPAC name is ethane;1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-N-methyl-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Nameethane;1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-N-methyl-1,2,4-triazole-3,5-diamine
PubChem CID142899561
Molecular FormulaC12H21N5
Molecular Weight235.33 g/mol
Exact Mass235.18
IUPAC Nameethane;1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-N-methyl-1,2,4-triazole-3,5-diamine
SMILESC=C/C(=C\C=C/C)n1nc(NC)nc1N.CC
InChIInChI=1S/C10H15N5.C2H6/c1-4-6-7-8(5-2)15-9(11)13-10(12-3)14-15;1-2/h4-7H,2H2,1,3H3,(H3,11,12,13,14);1-2H3/b6-4-,8-7+;
InChIKeyMQDZHBDSNHFCDL-KXMXVLADSA-N
XLogP2.53
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(1Z)-1-aminohepta-1,4,6-trien-3-yl]-3-N-methyl-1,2,4-triazole-3,5-diamine;ethane
CID 142899496
1-[(1Z)-1-aminohepta-1,4,6-trien-3-yl]-3-N-methyl-1,2,4-triazole-3,5-diamine
CID 142899497
1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-N-methyl-1,2,4-triazole-3,5-diamine
CID 142899562

Frequently Asked Questions

What is the IUPAC name of ethane;1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-N-methyl-1,2,4-triazole-3,5-diamine?
The IUPAC name of ethane;1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-N-methyl-1,2,4-triazole-3,5-diamine (CID 142899561) is ethane;1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-N-methyl-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for ethane;1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-N-methyl-1,2,4-triazole-3,5-diamine?
The canonical SMILES for ethane;1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-N-methyl-1,2,4-triazole-3,5-diamine is C=C/C(=C\C=C/C)n1nc(NC)nc1N.CC.
What is the InChIKey of ethane;1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-N-methyl-1,2,4-triazole-3,5-diamine?
The InChIKey is MQDZHBDSNHFCDL-KXMXVLADSA-N. The full InChI is InChI=1S/C10H15N5.C2H6/c1-4-6-7-8(5-2)15-9(11)13-10(12-3)14-15;1-2/h4-7H,2H2,1,3H3,(H3,11,12,13,14);1-2H3/b6-4-,8-7+;.
What are the key properties of ethane;1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-N-methyl-1,2,4-triazole-3,5-diamine?
ethane;1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-N-methyl-1,2,4-triazole-3,5-diamine has a molecular weight of 235.33 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-N-methyl-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 142899561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).