1-(1,2,4-triazol-4-yl)-3-[8-(1,2,4-triazol-4-ylcarbamoylamino)octyl]urea

C14H24N10O2 — CID 102476065

IUPAC1-(1,2,4-triazol-4-yl)-3-[8-(1,2,4-triazol-4-ylcarbamoylamino)octyl]urea
SMILESO=C(NCCCCCCCCNC(=O)Nn1cnnc1)Nn1cnnc1
InChIInChI=1S/C14H24N10O2/c25-13(21-23-9-17-18-10-23)15-7-5-3-1-2-4-6-8-16-14(26)22-24-11-19-20-12-24/h9-12H,1-8H2,(H2,15,21,25)(H2,16,22,26)
InChIKeySZJSLNNWFMMEKH-UHFFFAOYSA-N
MW364.41 g/mol
LogP0.42
Rot. Bonds11

About 1-(1,2,4-triazol-4-yl)-3-[8-(1,2,4-triazol-4-ylcarbamoylamino)octyl]urea

1-(1,2,4-triazol-4-yl)-3-[8-(1,2,4-triazol-4-ylcarbamoylamino)octyl]urea (PubChem CID 102476065) has the molecular formula C14H24N10O2 and a molecular weight of 364.41 g/mol. Its IUPAC name is 1-(1,2,4-triazol-4-yl)-3-[8-(1,2,4-triazol-4-ylcarbamoylamino)octyl]urea.

Molecular Properties

Compound Name1-(1,2,4-triazol-4-yl)-3-[8-(1,2,4-triazol-4-ylcarbamoylamino)octyl]urea
PubChem CID102476065
Molecular FormulaC14H24N10O2
Molecular Weight364.41 g/mol
Exact Mass364.21
IUPAC Name1-(1,2,4-triazol-4-yl)-3-[8-(1,2,4-triazol-4-ylcarbamoylamino)octyl]urea
SMILESO=C(NCCCCCCCCNC(=O)Nn1cnnc1)Nn1cnnc1
InChIInChI=1S/C14H24N10O2/c25-13(21-23-9-17-18-10-23)15-7-5-3-1-2-4-6-8-16-14(26)22-24-11-19-20-12-24/h9-12H,1-8H2,(H2,15,21,25)(H2,16,22,26)
InChIKeySZJSLNNWFMMEKH-UHFFFAOYSA-N
XLogP0.42
TPSA143.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 50.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-(1,2,4-triazol-4-yl)-3-[8-(1,2,4-triazol-4-ylcarbamoylamino)octyl]urea with MolForge

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Related Compounds

2-bromo-N-(1,2,4-triazol-4-yl)acetamide
CID 3416412
1-ethyl-3-[5-(ethylcarbamoylamino)pentyl]urea
CID 131888361
1-butyl-3-octylurea
CID 17269600
7-[[2-(tetrazol-1-yl)acetyl]amino]heptanoic acid
CID 24702857
4-oxo-4-(1,2,4-triazol-4-ylamino)but-2-enoic acid
CID 4299909
1-propyl-3-tridecylurea
CID 10934987
6-(2-imidazol-1-ylethylcarbamoylamino)hexanoic acid
CID 61461843
1-(4-imidazol-1-ylbutyl)-3-methylurea
CID 115589253
N-[4-(4-acetamidobutylcarbamoylamino)butyl]acetamide
CID 144980902
1-butyl-3-[4-(butylcarbamoylamino)butyl]urea
CID 161375219
7-(morpholin-4-ylcarbamoylamino)heptanoic acid
CID 83020507
1-methyl-3-nonylurea
CID 91937244

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,4-triazol-4-yl)-3-[8-(1,2,4-triazol-4-ylcarbamoylamino)octyl]urea?
The IUPAC name of 1-(1,2,4-triazol-4-yl)-3-[8-(1,2,4-triazol-4-ylcarbamoylamino)octyl]urea (CID 102476065) is 1-(1,2,4-triazol-4-yl)-3-[8-(1,2,4-triazol-4-ylcarbamoylamino)octyl]urea.
What is the SMILES notation for 1-(1,2,4-triazol-4-yl)-3-[8-(1,2,4-triazol-4-ylcarbamoylamino)octyl]urea?
The canonical SMILES for 1-(1,2,4-triazol-4-yl)-3-[8-(1,2,4-triazol-4-ylcarbamoylamino)octyl]urea is O=C(NCCCCCCCCNC(=O)Nn1cnnc1)Nn1cnnc1.
What is the InChIKey of 1-(1,2,4-triazol-4-yl)-3-[8-(1,2,4-triazol-4-ylcarbamoylamino)octyl]urea?
The InChIKey is SZJSLNNWFMMEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N10O2/c25-13(21-23-9-17-18-10-23)15-7-5-3-1-2-4-6-8-16-14(26)22-24-11-19-20-12-24/h9-12H,1-8H2,(H2,15,21,25)(H2,16,22,26).
What are the key properties of 1-(1,2,4-triazol-4-yl)-3-[8-(1,2,4-triazol-4-ylcarbamoylamino)octyl]urea?
1-(1,2,4-triazol-4-yl)-3-[8-(1,2,4-triazol-4-ylcarbamoylamino)octyl]urea has a molecular weight of 364.41 g/mol, XLogP of 0.42, 11 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-[8-(1,2,4-triazol-4-ylcarbamoylamino)octyl]urea is sourced from PubChem (CID 102476065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).