N-[[1-(2-methyl-5-nitrophenyl)triazol-4-yl]methyl]propan-1-amine

C13H17N5O2 — CID 66206706

IUPACN-[[1-(2-methyl-5-nitrophenyl)triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(-c2cc([N+](=O)[O-])ccc2C)nn1
InChIInChI=1S/C13H17N5O2/c1-3-6-14-8-11-9-17(16-15-11)13-7-12(18(19)20)5-4-10(13)2/h4-5,7,9,14H,3,6,8H2,1-2H3
InChIKeyYUYSECQYKDSTHB-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.98
Rot. Bonds6

About N-[[1-(2-methyl-5-nitrophenyl)triazol-4-yl]methyl]propan-1-amine

N-[[1-(2-methyl-5-nitrophenyl)triazol-4-yl]methyl]propan-1-amine (PubChem CID 66206706) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is N-[[1-(2-methyl-5-nitrophenyl)triazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(2-methyl-5-nitrophenyl)triazol-4-yl]methyl]propan-1-amine
PubChem CID66206706
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC NameN-[[1-(2-methyl-5-nitrophenyl)triazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(-c2cc([N+](=O)[O-])ccc2C)nn1
InChIInChI=1S/C13H17N5O2/c1-3-6-14-8-11-9-17(16-15-11)13-7-12(18(19)20)5-4-10(13)2/h4-5,7,9,14H,3,6,8H2,1-2H3
InChIKeyYUYSECQYKDSTHB-UHFFFAOYSA-N
XLogP1.98
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-methyl-5-nitrophenyl)triazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(2-methyl-5-nitrophenyl)triazol-4-yl]methyl]propan-1-amine (CID 66206706) is N-[[1-(2-methyl-5-nitrophenyl)triazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(2-methyl-5-nitrophenyl)triazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(2-methyl-5-nitrophenyl)triazol-4-yl]methyl]propan-1-amine is CCCNCc1cn(-c2cc([N+](=O)[O-])ccc2C)nn1.
What is the InChIKey of N-[[1-(2-methyl-5-nitrophenyl)triazol-4-yl]methyl]propan-1-amine?
The InChIKey is YUYSECQYKDSTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-3-6-14-8-11-9-17(16-15-11)13-7-12(18(19)20)5-4-10(13)2/h4-5,7,9,14H,3,6,8H2,1-2H3.
What are the key properties of N-[[1-(2-methyl-5-nitrophenyl)triazol-4-yl]methyl]propan-1-amine?
N-[[1-(2-methyl-5-nitrophenyl)triazol-4-yl]methyl]propan-1-amine has a molecular weight of 275.31 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-methyl-5-nitrophenyl)triazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 66206706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).