3-[4-(methylaminomethyl)triazol-1-yl]propylurea

C8H16N6O — CID 156794759

IUPAC3-[4-(methylaminomethyl)triazol-1-yl]propylurea
SMILESCNCc1cn(CCCNC(N)=O)nn1
InChIInChI=1S/C8H16N6O/c1-10-5-7-6-14(13-12-7)4-2-3-11-8(9)15/h6,10H,2-5H2,1H3,(H3,9,11,15)
InChIKeyUDVHYZBQHBCYTP-UHFFFAOYSA-N
MW212.26 g/mol
LogP-0.94
Rot. Bonds6

About 3-[4-(methylaminomethyl)triazol-1-yl]propylurea

3-[4-(methylaminomethyl)triazol-1-yl]propylurea (PubChem CID 156794759) has the molecular formula C8H16N6O and a molecular weight of 212.26 g/mol. Its IUPAC name is 3-[4-(methylaminomethyl)triazol-1-yl]propylurea.

Molecular Properties

Compound Name3-[4-(methylaminomethyl)triazol-1-yl]propylurea
PubChem CID156794759
Molecular FormulaC8H16N6O
Molecular Weight212.26 g/mol
Exact Mass212.14
IUPAC Name3-[4-(methylaminomethyl)triazol-1-yl]propylurea
SMILESCNCc1cn(CCCNC(N)=O)nn1
InChIInChI=1S/C8H16N6O/c1-10-5-7-6-14(13-12-7)4-2-3-11-8(9)15/h6,10H,2-5H2,1H3,(H3,9,11,15)
InChIKeyUDVHYZBQHBCYTP-UHFFFAOYSA-N
XLogP-0.94
TPSA97.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.26
LogP ≤ 5-0.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[4-(methylaminomethyl)triazol-1-yl]heptan-2-one
CID 142439684
N-methyl-1-[1-(3-methylsulfonylpropyl)triazol-4-yl]methanamine
CID 66216457
N-methyl-1-[1-(4,4,4-trifluorobutyl)triazol-4-yl]methanamine
CID 115519644
N-[3-[4-(aminomethyl)triazol-1-yl]propyl]pentanamide
CID 167455307
ethane;[1-[3-(ethylamino)propyl]triazol-4-yl]methylcarbamothioic S-acid
CID 156802536
2-[2-[4-(methylaminomethyl)triazol-1-yl]ethoxy]ethanol
CID 66215241
2-[4-(methylaminomethyl)triazol-1-yl]-N-(6-methylheptan-2-yl)acetamide
CID 66194455
2-[4-(methylaminomethyl)triazol-1-yl]-N-(propylcarbamoyl)acetamide
CID 66215047
2-amino-N-[[1-(5-fluoropentyl)triazol-4-yl]methyl]acetamide
CID 114280351
2-[[1-(3-hydroxypropyl)triazol-4-yl]methylamino]-N-methylacetamide
CID 66269111
2-methyl-N-[4-[4-(2-methylpropyl)triazol-1-yl]butyl]propanamide
CID 176586839
N-[(1-pentyltriazol-4-yl)methyl]propan-1-amine
CID 66194122

Frequently Asked Questions

What is the IUPAC name of 3-[4-(methylaminomethyl)triazol-1-yl]propylurea?
The IUPAC name of 3-[4-(methylaminomethyl)triazol-1-yl]propylurea (CID 156794759) is 3-[4-(methylaminomethyl)triazol-1-yl]propylurea.
What is the SMILES notation for 3-[4-(methylaminomethyl)triazol-1-yl]propylurea?
The canonical SMILES for 3-[4-(methylaminomethyl)triazol-1-yl]propylurea is CNCc1cn(CCCNC(N)=O)nn1.
What is the InChIKey of 3-[4-(methylaminomethyl)triazol-1-yl]propylurea?
The InChIKey is UDVHYZBQHBCYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N6O/c1-10-5-7-6-14(13-12-7)4-2-3-11-8(9)15/h6,10H,2-5H2,1H3,(H3,9,11,15).
What are the key properties of 3-[4-(methylaminomethyl)triazol-1-yl]propylurea?
3-[4-(methylaminomethyl)triazol-1-yl]propylurea has a molecular weight of 212.26 g/mol, XLogP of -0.94, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(methylaminomethyl)triazol-1-yl]propylurea is sourced from PubChem (CID 156794759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).