N'-[bis(1,2,4-triazol-1-yl)methyl]-N-prop-2-enyl-N'-[2-(prop-2-enylamino)ethyl]ethane-1,2-diamine

C15H25N9 — CID 69327473

IUPACN'-[bis(1,2,4-triazol-1-yl)methyl]-N-prop-2-enyl-N'-[2-(prop-2-enylamino)ethyl]ethane-1,2-diamine
SMILESC=CCNCCN(CCNCC=C)C(n1cncn1)n1cncn1
InChIInChI=1S/C15H25N9/c1-3-5-16-7-9-22(10-8-17-6-4-2)15(23-13-18-11-20-23)24-14-19-12-21-24/h3-4,11-17H,1-2,5-10H2
InChIKeyCELLLUBODPIMPG-UHFFFAOYSA-N
MW331.43 g/mol
LogP-0.27
Rot. Bonds13

About N'-[bis(1,2,4-triazol-1-yl)methyl]-N-prop-2-enyl-N'-[2-(prop-2-enylamino)ethyl]ethane-1,2-diamine

N'-[bis(1,2,4-triazol-1-yl)methyl]-N-prop-2-enyl-N'-[2-(prop-2-enylamino)ethyl]ethane-1,2-diamine (PubChem CID 69327473) has the molecular formula C15H25N9 and a molecular weight of 331.43 g/mol. Its IUPAC name is N'-[bis(1,2,4-triazol-1-yl)methyl]-N-prop-2-enyl-N'-[2-(prop-2-enylamino)ethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[bis(1,2,4-triazol-1-yl)methyl]-N-prop-2-enyl-N'-[2-(prop-2-enylamino)ethyl]ethane-1,2-diamine
PubChem CID69327473
Molecular FormulaC15H25N9
Molecular Weight331.43 g/mol
Exact Mass331.22
IUPAC NameN'-[bis(1,2,4-triazol-1-yl)methyl]-N-prop-2-enyl-N'-[2-(prop-2-enylamino)ethyl]ethane-1,2-diamine
SMILESC=CCNCCN(CCNCC=C)C(n1cncn1)n1cncn1
InChIInChI=1S/C15H25N9/c1-3-5-16-7-9-22(10-8-17-6-4-2)15(23-13-18-11-20-23)24-14-19-12-21-24/h3-4,11-17H,1-2,5-10H2
InChIKeyCELLLUBODPIMPG-UHFFFAOYSA-N
XLogP-0.27
TPSA88.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.43
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[bis(1,2,4-triazol-1-yl)methyl]-N-prop-2-enyl-N'-[2-(prop-2-enylamino)ethyl]ethane-1,2-diamine?
The IUPAC name of N'-[bis(1,2,4-triazol-1-yl)methyl]-N-prop-2-enyl-N'-[2-(prop-2-enylamino)ethyl]ethane-1,2-diamine (CID 69327473) is N'-[bis(1,2,4-triazol-1-yl)methyl]-N-prop-2-enyl-N'-[2-(prop-2-enylamino)ethyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[bis(1,2,4-triazol-1-yl)methyl]-N-prop-2-enyl-N'-[2-(prop-2-enylamino)ethyl]ethane-1,2-diamine?
The canonical SMILES for N'-[bis(1,2,4-triazol-1-yl)methyl]-N-prop-2-enyl-N'-[2-(prop-2-enylamino)ethyl]ethane-1,2-diamine is C=CCNCCN(CCNCC=C)C(n1cncn1)n1cncn1.
What is the InChIKey of N'-[bis(1,2,4-triazol-1-yl)methyl]-N-prop-2-enyl-N'-[2-(prop-2-enylamino)ethyl]ethane-1,2-diamine?
The InChIKey is CELLLUBODPIMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N9/c1-3-5-16-7-9-22(10-8-17-6-4-2)15(23-13-18-11-20-23)24-14-19-12-21-24/h3-4,11-17H,1-2,5-10H2.
What are the key properties of N'-[bis(1,2,4-triazol-1-yl)methyl]-N-prop-2-enyl-N'-[2-(prop-2-enylamino)ethyl]ethane-1,2-diamine?
N'-[bis(1,2,4-triazol-1-yl)methyl]-N-prop-2-enyl-N'-[2-(prop-2-enylamino)ethyl]ethane-1,2-diamine has a molecular weight of 331.43 g/mol, XLogP of -0.27, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[bis(1,2,4-triazol-1-yl)methyl]-N-prop-2-enyl-N'-[2-(prop-2-enylamino)ethyl]ethane-1,2-diamine is sourced from PubChem (CID 69327473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).