1-(1H-1,2,4-triazol-5-yl)-3-[1-(1H-1,2,4-triazol-5-ylcarbamoylamino)butyl]urea

C10H16N10O2 — CID 89191622

IUPAC1-(1H-1,2,4-triazol-5-yl)-3-[1-(1H-1,2,4-triazol-5-ylcarbamoylamino)butyl]urea
SMILESCCCC(NC(=O)Nc1ncn[nH]1)NC(=O)Nc1ncn[nH]1
InChIInChI=1S/C10H16N10O2/c1-2-3-6(15-9(21)17-7-11-4-13-19-7)16-10(22)18-8-12-5-14-20-8/h4-6H,2-3H2,1H3,(H3,11,13,15,17,19,21)(H3,12,14,16,18,20,22)
InChIKeyMLWMBPSLQMRJBL-UHFFFAOYSA-N
MW308.31 g/mol
LogP-0.01
Rot. Bonds6

About 1-(1H-1,2,4-triazol-5-yl)-3-[1-(1H-1,2,4-triazol-5-ylcarbamoylamino)butyl]urea

1-(1H-1,2,4-triazol-5-yl)-3-[1-(1H-1,2,4-triazol-5-ylcarbamoylamino)butyl]urea (PubChem CID 89191622) has the molecular formula C10H16N10O2 and a molecular weight of 308.31 g/mol. Its IUPAC name is 1-(1H-1,2,4-triazol-5-yl)-3-[1-(1H-1,2,4-triazol-5-ylcarbamoylamino)butyl]urea.

Molecular Properties

Compound Name1-(1H-1,2,4-triazol-5-yl)-3-[1-(1H-1,2,4-triazol-5-ylcarbamoylamino)butyl]urea
PubChem CID89191622
Molecular FormulaC10H16N10O2
Molecular Weight308.31 g/mol
Exact Mass308.15
IUPAC Name1-(1H-1,2,4-triazol-5-yl)-3-[1-(1H-1,2,4-triazol-5-ylcarbamoylamino)butyl]urea
SMILESCCCC(NC(=O)Nc1ncn[nH]1)NC(=O)Nc1ncn[nH]1
InChIInChI=1S/C10H16N10O2/c1-2-3-6(15-9(21)17-7-11-4-13-19-7)16-10(22)18-8-12-5-14-20-8/h4-6H,2-3H2,1H3,(H3,11,13,15,17,19,21)(H3,12,14,16,18,20,22)
InChIKeyMLWMBPSLQMRJBL-UHFFFAOYSA-N
XLogP-0.01
TPSA165.40 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.31
LogP ≤ 5-0.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-[6-[(3-amino-1,2,4-triazole-1-carbonyl)amino]hexyl]-1,2,4-triazole-1-carboxamide
CID 137638030
3-amino-N-[8-[(3-amino-1,2,4-triazole-1-carbonyl)amino]octyl]-1,2,4-triazole-1-carboxamide
CID 137641926
3-amino-N-[4-[(3-amino-1,2,4-triazole-1-carbonyl)amino]butyl]-1,2,4-triazole-1-carboxamide
CID 137654117
1-Butyl-3-(1h-1,2,4-triazol-5-yl)urea
CID 282308
ST50907140
CID 282309
5-amino-N-[6-[(5-amino-1,2,4-triazole-1-carbonyl)amino]hexyl]-1,2,4-triazole-1-carboxamide
CID 74229591
1-(1H-1,2,4-triazol-5-yl)-3-[4-(1H-1,2,4-triazol-5-ylcarbamoylamino)butyl]urea
CID 57646315
1-[2-[methyl-[2-(1H-1,2,4-triazol-5-ylcarbamoylamino)ethyl]amino]ethyl]-3-(1H-1,2,4-triazol-5-yl)urea
CID 57646322
1-propyl-3-(1H-1,2,4-triazol-5-yl)urea
CID 57817493
3-(1H-1,2,4-triazol-5-yl)-1,1-bis[2-(1H-1,2,4-triazol-5-ylcarbamoylamino)ethyl]urea
CID 59248655
N,N'-bis(1H-1,2,4-triazol-5-yl)butane-1,4-diamine
CID 59248684
1,1-bis[2-(methylcarbamoylamino)ethyl]-3-(1H-1,2,4-triazol-5-yl)urea
CID 59248686

Frequently Asked Questions

What is the IUPAC name of 1-(1H-1,2,4-triazol-5-yl)-3-[1-(1H-1,2,4-triazol-5-ylcarbamoylamino)butyl]urea?
The IUPAC name of 1-(1H-1,2,4-triazol-5-yl)-3-[1-(1H-1,2,4-triazol-5-ylcarbamoylamino)butyl]urea (CID 89191622) is 1-(1H-1,2,4-triazol-5-yl)-3-[1-(1H-1,2,4-triazol-5-ylcarbamoylamino)butyl]urea.
What is the SMILES notation for 1-(1H-1,2,4-triazol-5-yl)-3-[1-(1H-1,2,4-triazol-5-ylcarbamoylamino)butyl]urea?
The canonical SMILES for 1-(1H-1,2,4-triazol-5-yl)-3-[1-(1H-1,2,4-triazol-5-ylcarbamoylamino)butyl]urea is CCCC(NC(=O)Nc1ncn[nH]1)NC(=O)Nc1ncn[nH]1.
What is the InChIKey of 1-(1H-1,2,4-triazol-5-yl)-3-[1-(1H-1,2,4-triazol-5-ylcarbamoylamino)butyl]urea?
The InChIKey is MLWMBPSLQMRJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N10O2/c1-2-3-6(15-9(21)17-7-11-4-13-19-7)16-10(22)18-8-12-5-14-20-8/h4-6H,2-3H2,1H3,(H3,11,13,15,17,19,21)(H3,12,14,16,18,20,22).
What are the key properties of 1-(1H-1,2,4-triazol-5-yl)-3-[1-(1H-1,2,4-triazol-5-ylcarbamoylamino)butyl]urea?
1-(1H-1,2,4-triazol-5-yl)-3-[1-(1H-1,2,4-triazol-5-ylcarbamoylamino)butyl]urea has a molecular weight of 308.31 g/mol, XLogP of -0.01, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-1,2,4-triazol-5-yl)-3-[1-(1H-1,2,4-triazol-5-ylcarbamoylamino)butyl]urea is sourced from PubChem (CID 89191622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).