1-(1,2,4-triazol-4-yl)-3-[6-(1,2,4-triazol-4-ylcarbamoylamino)hexyl]urea

C12H20N10O2 — CID 102476063

IUPAC1-(1,2,4-triazol-4-yl)-3-[6-(1,2,4-triazol-4-ylcarbamoylamino)hexyl]urea
SMILESO=C(NCCCCCCNC(=O)Nn1cnnc1)Nn1cnnc1
InChIInChI=1S/C12H20N10O2/c23-11(19-21-7-15-16-8-21)13-5-3-1-2-4-6-14-12(24)20-22-9-17-18-10-22/h7-10H,1-6H2,(H2,13,19,23)(H2,14,20,24)
InChIKeyBPAJWHNCKPDLKK-UHFFFAOYSA-N
MW336.36 g/mol
LogP-0.36
Rot. Bonds9

About 1-(1,2,4-triazol-4-yl)-3-[6-(1,2,4-triazol-4-ylcarbamoylamino)hexyl]urea

1-(1,2,4-triazol-4-yl)-3-[6-(1,2,4-triazol-4-ylcarbamoylamino)hexyl]urea (PubChem CID 102476063) has the molecular formula C12H20N10O2 and a molecular weight of 336.36 g/mol. Its IUPAC name is 1-(1,2,4-triazol-4-yl)-3-[6-(1,2,4-triazol-4-ylcarbamoylamino)hexyl]urea.

Molecular Properties

Compound Name1-(1,2,4-triazol-4-yl)-3-[6-(1,2,4-triazol-4-ylcarbamoylamino)hexyl]urea
PubChem CID102476063
Molecular FormulaC12H20N10O2
Molecular Weight336.36 g/mol
Exact Mass336.18
IUPAC Name1-(1,2,4-triazol-4-yl)-3-[6-(1,2,4-triazol-4-ylcarbamoylamino)hexyl]urea
SMILESO=C(NCCCCCCNC(=O)Nn1cnnc1)Nn1cnnc1
InChIInChI=1S/C12H20N10O2/c23-11(19-21-7-15-16-8-21)13-5-3-1-2-4-6-14-12(24)20-22-9-17-18-10-22/h7-10H,1-6H2,(H2,13,19,23)(H2,14,20,24)
InChIKeyBPAJWHNCKPDLKK-UHFFFAOYSA-N
XLogP-0.36
TPSA143.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 5-0.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,4-triazol-4-yl)-3-[6-(1,2,4-triazol-4-ylcarbamoylamino)hexyl]urea?
The IUPAC name of 1-(1,2,4-triazol-4-yl)-3-[6-(1,2,4-triazol-4-ylcarbamoylamino)hexyl]urea (CID 102476063) is 1-(1,2,4-triazol-4-yl)-3-[6-(1,2,4-triazol-4-ylcarbamoylamino)hexyl]urea.
What is the SMILES notation for 1-(1,2,4-triazol-4-yl)-3-[6-(1,2,4-triazol-4-ylcarbamoylamino)hexyl]urea?
The canonical SMILES for 1-(1,2,4-triazol-4-yl)-3-[6-(1,2,4-triazol-4-ylcarbamoylamino)hexyl]urea is O=C(NCCCCCCNC(=O)Nn1cnnc1)Nn1cnnc1.
What is the InChIKey of 1-(1,2,4-triazol-4-yl)-3-[6-(1,2,4-triazol-4-ylcarbamoylamino)hexyl]urea?
The InChIKey is BPAJWHNCKPDLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N10O2/c23-11(19-21-7-15-16-8-21)13-5-3-1-2-4-6-14-12(24)20-22-9-17-18-10-22/h7-10H,1-6H2,(H2,13,19,23)(H2,14,20,24).
What are the key properties of 1-(1,2,4-triazol-4-yl)-3-[6-(1,2,4-triazol-4-ylcarbamoylamino)hexyl]urea?
1-(1,2,4-triazol-4-yl)-3-[6-(1,2,4-triazol-4-ylcarbamoylamino)hexyl]urea has a molecular weight of 336.36 g/mol, XLogP of -0.36, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,4-triazol-4-yl)-3-[6-(1,2,4-triazol-4-ylcarbamoylamino)hexyl]urea is sourced from PubChem (CID 102476063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).