1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-5-propyltriazol-4-amine

C13H18N6O2 — CID 103185169

IUPAC1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-5-propyltriazol-4-amine
SMILESCCCc1c(N)nnn1Cc1ncc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C13H18N6O2/c1-4-5-11-13(14)16-17-18(11)7-10-9(3)12(19(20)21)8(2)6-15-10/h6H,4-5,7,14H2,1-3H3
InChIKeyJOERSVQHDKMLPD-UHFFFAOYSA-N
MW290.33 g/mol
LogP1.78
Rot. Bonds5

About 1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-5-propyltriazol-4-amine

1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-5-propyltriazol-4-amine (PubChem CID 103185169) has the molecular formula C13H18N6O2 and a molecular weight of 290.33 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-5-propyltriazol-4-amine.

Molecular Properties

Compound Name1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-5-propyltriazol-4-amine
PubChem CID103185169
Molecular FormulaC13H18N6O2
Molecular Weight290.33 g/mol
Exact Mass290.15
IUPAC Name1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-5-propyltriazol-4-amine
SMILESCCCc1c(N)nnn1Cc1ncc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C13H18N6O2/c1-4-5-11-13(14)16-17-18(11)7-10-9(3)12(19(20)21)8(2)6-15-10/h6H,4-5,7,14H2,1-3H3
InChIKeyJOERSVQHDKMLPD-UHFFFAOYSA-N
XLogP1.78
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 51.78
H-Bond Donors ≤ 51
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

2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-5-iodopyridazin-3-one
CID 103182081
1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]azetidin-3-amine
CID 103186311
1-[(3-fluoro-5-nitrophenyl)methyl]-5-propyltriazol-4-amine
CID 115981597
2-(chloromethyl)-3,5-dimethyl-4-nitropyridine;hydrate;hydrochloride
CID 141317816
1-(3,5-dimethyl-4-nitro-2-pyridinyl)pentan-3-amine
CID 103186135
2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyrazole-3-carboxylic acid
CID 103186054
1-[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]triazol-4-yl]-N-methylmethanamine
CID 103183039
1-(3-methyl-4-nitrophenyl)-5-propyltriazol-4-amine
CID 79508306
N-[[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyrrol-3-yl]methyl]ethanamine
CID 103186488
2-[[4-(1-chloropropyl)pyrazol-1-yl]methyl]-3,5-dimethyl-4-nitropyridine
CID 103183871
2-(3,5-dimethyl-4-nitro-2-pyridinyl)acetic acid
CID 103185934
2-(3-chlorobutyl)-3,5-dimethyl-4-nitropyridine
CID 103182406

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-5-propyltriazol-4-amine?
The IUPAC name of 1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-5-propyltriazol-4-amine (CID 103185169) is 1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-5-propyltriazol-4-amine.
What is the SMILES notation for 1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-5-propyltriazol-4-amine?
The canonical SMILES for 1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-5-propyltriazol-4-amine is CCCc1c(N)nnn1Cc1ncc(C)c([N+](=O)[O-])c1C.
What is the InChIKey of 1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-5-propyltriazol-4-amine?
The InChIKey is JOERSVQHDKMLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O2/c1-4-5-11-13(14)16-17-18(11)7-10-9(3)12(19(20)21)8(2)6-15-10/h6H,4-5,7,14H2,1-3H3.
What are the key properties of 1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-5-propyltriazol-4-amine?
1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-5-propyltriazol-4-amine has a molecular weight of 290.33 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-5-propyltriazol-4-amine is sourced from PubChem (CID 103185169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).