1-[[3-[(E)-[amino-[(2E)-2-[amino-(5-amino-3-hydrazinyl-1,2,4-triazol-1-yl)methylidene]hydrazinyl]methylidene]amino]-1H-1,2,4-triazol-5-yl]amino]-3-[5-(methylamino)pentyl]urea;butane;ethane

C19H44N18O — CID 145072138

IUPAC1-[[3-[(E)-[amino-[(2E)-2-[amino-(5-amino-3-hydrazinyl-1,2,4-triazol-1-yl)methylidene]hydrazinyl]methylidene]amino]-1H-1,2,4-triazol-5-yl]amino]-3-[5-(methylamino)pentyl]urea;butane;ethane
SMILESCC.CCCC.CNCCCCCNC(=O)NNc1nc(/N=C(\N)N/N=C(\N)n2nc(NN)nc2N)n[nH]1
InChIInChI=1S/C13H28N18O.C4H10.C2H6/c1-18-5-3-2-4-6-19-13(32)29-28-12-22-10(26-27-12)20-7(14)24-25-9(16)31-8(15)21-11(23-17)30-31;1-3-4-2;1-2/h18H,2-6,17H2,1H3,(H2,16,25)(H2,19,29,32)(H3,15,21,23,30)(H5,14,20,22,24,26,27,28);3-4H2,1-2H3;1-2H3
InChIKeyMUZDZJIUDHATJC-UHFFFAOYSA-N
MW540.69 g/mol
LogP-0.57
Rot. Bonds12

About 1-[[3-[(E)-[amino-[(2E)-2-[amino-(5-amino-3-hydrazinyl-1,2,4-triazol-1-yl)methylidene]hydrazinyl]methylidene]amino]-1H-1,2,4-triazol-5-yl]amino]-3-[5-(methylamino)pentyl]urea;butane;ethane

1-[[3-[(E)-[amino-[(2E)-2-[amino-(5-amino-3-hydrazinyl-1,2,4-triazol-1-yl)methylidene]hydrazinyl]methylidene]amino]-1H-1,2,4-triazol-5-yl]amino]-3-[5-(methylamino)pentyl]urea;butane;ethane (PubChem CID 145072138) has the molecular formula C19H44N18O and a molecular weight of 540.69 g/mol. Its IUPAC name is 1-[[3-[(E)-[amino-[(2E)-2-[amino-(5-amino-3-hydrazinyl-1,2,4-triazol-1-yl)methylidene]hydrazinyl]methylidene]amino]-1H-1,2,4-triazol-5-yl]amino]-3-[5-(methylamino)pentyl]urea;butane;ethane.

Molecular Properties

Compound Name1-[[3-[(E)-[amino-[(2E)-2-[amino-(5-amino-3-hydrazinyl-1,2,4-triazol-1-yl)methylidene]hydrazinyl]methylidene]amino]-1H-1,2,4-triazol-5-yl]amino]-3-[5-(methylamino)pentyl]urea;butane;ethane
PubChem CID145072138
Molecular FormulaC19H44N18O
Molecular Weight540.69 g/mol
Exact Mass540.39
IUPAC Name1-[[3-[(E)-[amino-[(2E)-2-[amino-(5-amino-3-hydrazinyl-1,2,4-triazol-1-yl)methylidene]hydrazinyl]methylidene]amino]-1H-1,2,4-triazol-5-yl]amino]-3-[5-(methylamino)pentyl]urea;butane;ethane
SMILESCC.CCCC.CNCCCCCNC(=O)NNc1nc(/N=C(\N)N/N=C(\N)n2nc(NN)nc2N)n[nH]1
InChIInChI=1S/C13H28N18O.C4H10.C2H6/c1-18-5-3-2-4-6-19-13(32)29-28-12-22-10(26-27-12)20-7(14)24-25-9(16)31-8(15)21-11(23-17)30-31;1-3-4-2;1-2/h18H,2-6,17H2,1H3,(H2,16,25)(H2,19,29,32)(H3,15,21,23,30)(H5,14,20,22,24,26,27,28);3-4H2,1-2H3;1-2H3
InChIKeyMUZDZJIUDHATJC-UHFFFAOYSA-N
XLogP-0.57
TPSA290.33 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500540.69
LogP ≤ 5-0.57
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(E)-[amino-[(2E)-2-[amino-(5-amino-3-hydrazinyl-1,2,4-triazol-1-yl)methylidene]hydrazinyl]methylidene]amino]-1H-1,2,4-triazol-5-yl]amino]-3-[5-(methylamino)pentyl]urea;butane;ethane?
The IUPAC name of 1-[[3-[(E)-[amino-[(2E)-2-[amino-(5-amino-3-hydrazinyl-1,2,4-triazol-1-yl)methylidene]hydrazinyl]methylidene]amino]-1H-1,2,4-triazol-5-yl]amino]-3-[5-(methylamino)pentyl]urea;butane;ethane (CID 145072138) is 1-[[3-[(E)-[amino-[(2E)-2-[amino-(5-amino-3-hydrazinyl-1,2,4-triazol-1-yl)methylidene]hydrazinyl]methylidene]amino]-1H-1,2,4-triazol-5-yl]amino]-3-[5-(methylamino)pentyl]urea;butane;ethane.
What is the SMILES notation for 1-[[3-[(E)-[amino-[(2E)-2-[amino-(5-amino-3-hydrazinyl-1,2,4-triazol-1-yl)methylidene]hydrazinyl]methylidene]amino]-1H-1,2,4-triazol-5-yl]amino]-3-[5-(methylamino)pentyl]urea;butane;ethane?
The canonical SMILES for 1-[[3-[(E)-[amino-[(2E)-2-[amino-(5-amino-3-hydrazinyl-1,2,4-triazol-1-yl)methylidene]hydrazinyl]methylidene]amino]-1H-1,2,4-triazol-5-yl]amino]-3-[5-(methylamino)pentyl]urea;butane;ethane is CC.CCCC.CNCCCCCNC(=O)NNc1nc(/N=C(\N)N/N=C(\N)n2nc(NN)nc2N)n[nH]1.
What is the InChIKey of 1-[[3-[(E)-[amino-[(2E)-2-[amino-(5-amino-3-hydrazinyl-1,2,4-triazol-1-yl)methylidene]hydrazinyl]methylidene]amino]-1H-1,2,4-triazol-5-yl]amino]-3-[5-(methylamino)pentyl]urea;butane;ethane?
The InChIKey is MUZDZJIUDHATJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N18O.C4H10.C2H6/c1-18-5-3-2-4-6-19-13(32)29-28-12-22-10(26-27-12)20-7(14)24-25-9(16)31-8(15)21-11(23-17)30-31;1-3-4-2;1-2/h18H,2-6,17H2,1H3,(H2,16,25)(H2,19,29,32)(H3,15,21,23,30)(H5,14,20,22,24,26,27,28);3-4H2,1-2H3;1-2H3.
What are the key properties of 1-[[3-[(E)-[amino-[(2E)-2-[amino-(5-amino-3-hydrazinyl-1,2,4-triazol-1-yl)methylidene]hydrazinyl]methylidene]amino]-1H-1,2,4-triazol-5-yl]amino]-3-[5-(methylamino)pentyl]urea;butane;ethane?
1-[[3-[(E)-[amino-[(2E)-2-[amino-(5-amino-3-hydrazinyl-1,2,4-triazol-1-yl)methylidene]hydrazinyl]methylidene]amino]-1H-1,2,4-triazol-5-yl]amino]-3-[5-(methylamino)pentyl]urea;butane;ethane has a molecular weight of 540.69 g/mol, XLogP of -0.57, 12 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(E)-[amino-[(2E)-2-[amino-(5-amino-3-hydrazinyl-1,2,4-triazol-1-yl)methylidene]hydrazinyl]methylidene]amino]-1H-1,2,4-triazol-5-yl]amino]-3-[5-(methylamino)pentyl]urea;butane;ethane is sourced from PubChem (CID 145072138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).