1-N-ethyl-3-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-5-nitrobenzene-1,3-diamine

C13H18N6O2 — CID 80841936

IUPAC1-N-ethyl-3-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-5-nitrobenzene-1,3-diamine
SMILESCCNc1cc(NCCc2ncn(C)n2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N6O2/c1-3-14-10-6-11(8-12(7-10)19(20)21)15-5-4-13-16-9-18(2)17-13/h6-9,14-15H,3-5H2,1-2H3
InChIKeyNQMQEQTWQNYJME-UHFFFAOYSA-N
MW290.33 g/mol
LogP1.81
Rot. Bonds7

About 1-N-ethyl-3-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-5-nitrobenzene-1,3-diamine

1-N-ethyl-3-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-5-nitrobenzene-1,3-diamine (PubChem CID 80841936) has the molecular formula C13H18N6O2 and a molecular weight of 290.33 g/mol. Its IUPAC name is 1-N-ethyl-3-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-5-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-ethyl-3-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-5-nitrobenzene-1,3-diamine
PubChem CID80841936
Molecular FormulaC13H18N6O2
Molecular Weight290.33 g/mol
Exact Mass290.15
IUPAC Name1-N-ethyl-3-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-5-nitrobenzene-1,3-diamine
SMILESCCNc1cc(NCCc2ncn(C)n2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H18N6O2/c1-3-14-10-6-11(8-12(7-10)19(20)21)15-5-4-13-16-9-18(2)17-13/h6-9,14-15H,3-5H2,1-2H3
InChIKeyNQMQEQTWQNYJME-UHFFFAOYSA-N
XLogP1.81
TPSA97.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-N-ethyl-5-nitro-3-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,3-diamine
CID 80827672
1-N-ethyl-3-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-5-nitrobenzene-1,3-diamine
CID 106424261
2-[3-(ethylamino)-5-nitroanilino]ethanol
CID 80766231
3-N-[2-(diethylamino)ethyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80770128
4-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-nitrobenzonitrile
CID 80683190
5-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]-2-nitrobenzoic acid
CID 80685846
1-N-ethyl-5-nitro-3-N-(2-piperidin-1-ylethyl)benzene-1,3-diamine
CID 80785577
4,5-dichloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-2-nitroaniline
CID 80688696
N-[(3-bromo-5-nitrophenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine
CID 103350923
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1-(3-nitrophenyl)propan-1-amine
CID 80685457
3-N-[3-(diethylamino)propyl]-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80772638
6-[3-(ethylamino)-5-nitroanilino]hexan-1-ol
CID 107855192

Frequently Asked Questions

What is the IUPAC name of 1-N-ethyl-3-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-5-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-ethyl-3-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-5-nitrobenzene-1,3-diamine (CID 80841936) is 1-N-ethyl-3-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-5-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-ethyl-3-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-5-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-ethyl-3-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-5-nitrobenzene-1,3-diamine is CCNc1cc(NCCc2ncn(C)n2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-N-ethyl-3-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-5-nitrobenzene-1,3-diamine?
The InChIKey is NQMQEQTWQNYJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O2/c1-3-14-10-6-11(8-12(7-10)19(20)21)15-5-4-13-16-9-18(2)17-13/h6-9,14-15H,3-5H2,1-2H3.
What are the key properties of 1-N-ethyl-3-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-5-nitrobenzene-1,3-diamine?
1-N-ethyl-3-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-5-nitrobenzene-1,3-diamine has a molecular weight of 290.33 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-ethyl-3-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-5-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80841936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).