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

C13H28N18O — CID 145072139

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
SMILESCNCCCCCNC(=O)NNc1nc(/N=C(\N)N/N=C(\N)n2nc(NN)nc2N)n[nH]1
InChIInChI=1S/C13H28N18O/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/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)
InChIKeyCPGOJBSPTOGALT-UHFFFAOYSA-N
MW452.49 g/mol
LogP-3.41
Rot. Bonds11

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

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 (PubChem CID 145072139) has the molecular formula C13H28N18O and a molecular weight of 452.49 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.

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
PubChem CID145072139
Molecular FormulaC13H28N18O
Molecular Weight452.49 g/mol
Exact Mass452.27
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
SMILESCNCCCCCNC(=O)NNc1nc(/N=C(\N)N/N=C(\N)n2nc(NN)nc2N)n[nH]1
InChIInChI=1S/C13H28N18O/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/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)
InChIKeyCPGOJBSPTOGALT-UHFFFAOYSA-N
XLogP-3.41
TPSA290.33 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500452.49
LogP ≤ 5-3.41
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?
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 (CID 145072139) 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.
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?
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 is 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?
The InChIKey is CPGOJBSPTOGALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N18O/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/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).
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?
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 has a molecular weight of 452.49 g/mol, XLogP of -3.41, 11 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 is sourced from PubChem (CID 145072139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).