2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]-N-(3-oxopropyl)acetamide

C11H19N7O2 — CID 126490815

IUPAC2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]-N-(3-oxopropyl)acetamide
SMILESNC(N)=NCCCc1cn(CC(=O)NCCC=O)nn1
InChIInChI=1S/C11H19N7O2/c12-11(13)15-4-1-3-9-7-18(17-16-9)8-10(20)14-5-2-6-19/h6-7H,1-5,8H2,(H,14,20)(H4,12,13,15)
InChIKeyHZMZFAIQQAUUGY-UHFFFAOYSA-N
MW281.32 g/mol
LogP-1.81
Rot. Bonds9

About 2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]-N-(3-oxopropyl)acetamide

2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]-N-(3-oxopropyl)acetamide (PubChem CID 126490815) has the molecular formula C11H19N7O2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]-N-(3-oxopropyl)acetamide.

Molecular Properties

Compound Name2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]-N-(3-oxopropyl)acetamide
PubChem CID126490815
Molecular FormulaC11H19N7O2
Molecular Weight281.32 g/mol
Exact Mass281.16
IUPAC Name2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]-N-(3-oxopropyl)acetamide
SMILESNC(N)=NCCCc1cn(CC(=O)NCCC=O)nn1
InChIInChI=1S/C11H19N7O2/c12-11(13)15-4-1-3-9-7-18(17-16-9)8-10(20)14-5-2-6-19/h6-7H,1-5,8H2,(H,14,20)(H4,12,13,15)
InChIKeyHZMZFAIQQAUUGY-UHFFFAOYSA-N
XLogP-1.81
TPSA141.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 5-1.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-(3-aminopropyl)triazol-1-yl]-N-(2-methoxyethyl)acetamide
CID 106220901
2-[4-(4-aminobutyl)triazol-1-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 106209205
2-[4-(2-hydroxyethyl)triazol-1-yl]-N-propylacetamide
CID 62399435
2-[4-(4-aminobutyl)triazol-1-yl]-N-(3-methoxypropyl)acetamide
CID 106209416
2-[4-(4-aminobutyl)triazol-1-yl]-N-methylacetamide
CID 106209353
4-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-N-cyclopropylbutanamide
CID 115460101
2-[4-(2-aminoethyl)triazol-1-yl]-N-tert-butylacetamide
CID 116642329
2-amino-3-[1-[2-(butylamino)-2-oxoethyl]triazol-4-yl]propanoic acid
CID 116734900
2-[4-(aminomethyl)triazol-1-yl]-N-[3-(2-methoxyethoxy)propyl]acetamide
CID 115459604
2-[4-(4-aminobutyl)triazol-1-yl]-N-propan-2-ylacetamide
CID 106209238
methyl N-[2-[4-(3-aminopropyl)triazol-1-yl]acetyl]carbamate
CID 106221194
3-[1-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]triazol-4-yl]propanoic acid
CID 107460973

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]-N-(3-oxopropyl)acetamide?
The IUPAC name of 2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]-N-(3-oxopropyl)acetamide (CID 126490815) is 2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]-N-(3-oxopropyl)acetamide.
What is the SMILES notation for 2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]-N-(3-oxopropyl)acetamide?
The canonical SMILES for 2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]-N-(3-oxopropyl)acetamide is NC(N)=NCCCc1cn(CC(=O)NCCC=O)nn1.
What is the InChIKey of 2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]-N-(3-oxopropyl)acetamide?
The InChIKey is HZMZFAIQQAUUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N7O2/c12-11(13)15-4-1-3-9-7-18(17-16-9)8-10(20)14-5-2-6-19/h6-7H,1-5,8H2,(H,14,20)(H4,12,13,15).
What are the key properties of 2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]-N-(3-oxopropyl)acetamide?
2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]-N-(3-oxopropyl)acetamide has a molecular weight of 281.32 g/mol, XLogP of -1.81, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(diaminomethylideneamino)propyl]triazol-1-yl]-N-(3-oxopropyl)acetamide is sourced from PubChem (CID 126490815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).