N,N'-bis(2-ethylhexyl)-1-(1,2,4-triazol-1-yl)methanediamine

C19H39N5 — CID 21282358

IUPACN,N'-bis(2-ethylhexyl)-1-(1,2,4-triazol-1-yl)methanediamine
SMILESCCCCC(CC)CNC(NCC(CC)CCCC)n1cncn1
InChIInChI=1S/C19H39N5/c1-5-9-11-17(7-3)13-21-19(24-16-20-15-23-24)22-14-18(8-4)12-10-6-2/h15-19,21-22H,5-14H2,1-4H3
InChIKeyQELUJJHOKPIWLG-UHFFFAOYSA-N
MW337.56 g/mol
LogP4.35
Rot. Bonds15

About N,N'-bis(2-ethylhexyl)-1-(1,2,4-triazol-1-yl)methanediamine

N,N'-bis(2-ethylhexyl)-1-(1,2,4-triazol-1-yl)methanediamine (PubChem CID 21282358) has the molecular formula C19H39N5 and a molecular weight of 337.56 g/mol. Its IUPAC name is N,N'-bis(2-ethylhexyl)-1-(1,2,4-triazol-1-yl)methanediamine.

Molecular Properties

Compound NameN,N'-bis(2-ethylhexyl)-1-(1,2,4-triazol-1-yl)methanediamine
PubChem CID21282358
Molecular FormulaC19H39N5
Molecular Weight337.56 g/mol
Exact Mass337.32
IUPAC NameN,N'-bis(2-ethylhexyl)-1-(1,2,4-triazol-1-yl)methanediamine
SMILESCCCCC(CC)CNC(NCC(CC)CCCC)n1cncn1
InChIInChI=1S/C19H39N5/c1-5-9-11-17(7-3)13-21-19(24-16-20-15-23-24)22-14-18(8-4)12-10-6-2/h15-19,21-22H,5-14H2,1-4H3
InChIKeyQELUJJHOKPIWLG-UHFFFAOYSA-N
XLogP4.35
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.56
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N,N'-bis(2-ethylhexyl)-1-(1,2,4-triazol-1-yl)methanediamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-Bis(2-ethylhexyl)-1,2,4-triazol-1-ylmethanamine
CID 163595
5,9-Diethyl-7-(1,2,4-triazol-1-yl)tridecan-7-amine
CID 17973463
2-ethyl-N-(2-ethylhexyl)hexan-1-amine;1-methyl-1,2,4-triazole
CID 19771426
1-(2-Hexyldecyl)-1,2,4-triazole
CID 19788762
N-(cyclohexylmethyl)-1-ethyl-1,2,4-triazol-3-amine
CID 58883290
N-(cyclohexylmethyl)-2-ethyl-1,2,4-triazol-3-amine
CID 58883367
5-N-(cyclohexylmethyl)-1-ethyl-1,2,4-triazole-3,5-diamine
CID 58976514
3-N-(cyclohexylmethyl)-1-ethyl-1,2,4-triazole-3,5-diamine
CID 58976963
N-(cyclopentylmethyl)-1-ethyl-1,2,4-triazol-3-amine
CID 60053084
1-(2-ethylhexyl)-1H-1,2,4-Triazol-3-amine
CID 61673212
2-ethyl-N-(1,2,4-triazol-1-ylmethyl)hexan-1-amine
CID 66893449
3-Ethyl-1-(1,2,4-triazol-1-yl)heptan-1-amine
CID 66894881

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(2-ethylhexyl)-1-(1,2,4-triazol-1-yl)methanediamine?
The IUPAC name of N,N'-bis(2-ethylhexyl)-1-(1,2,4-triazol-1-yl)methanediamine (CID 21282358) is N,N'-bis(2-ethylhexyl)-1-(1,2,4-triazol-1-yl)methanediamine.
What is the SMILES notation for N,N'-bis(2-ethylhexyl)-1-(1,2,4-triazol-1-yl)methanediamine?
The canonical SMILES for N,N'-bis(2-ethylhexyl)-1-(1,2,4-triazol-1-yl)methanediamine is CCCCC(CC)CNC(NCC(CC)CCCC)n1cncn1.
What is the InChIKey of N,N'-bis(2-ethylhexyl)-1-(1,2,4-triazol-1-yl)methanediamine?
The InChIKey is QELUJJHOKPIWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39N5/c1-5-9-11-17(7-3)13-21-19(24-16-20-15-23-24)22-14-18(8-4)12-10-6-2/h15-19,21-22H,5-14H2,1-4H3.
What are the key properties of N,N'-bis(2-ethylhexyl)-1-(1,2,4-triazol-1-yl)methanediamine?
N,N'-bis(2-ethylhexyl)-1-(1,2,4-triazol-1-yl)methanediamine has a molecular weight of 337.56 g/mol, XLogP of 4.35, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(2-ethylhexyl)-1-(1,2,4-triazol-1-yl)methanediamine is sourced from PubChem (CID 21282358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).