2-(5-cyclopentyl-2-methyl-1,2,4-triazol-3-yl)-5-nitroaniline

C14H17N5O2 — CID 63110959

IUPAC2-(5-cyclopentyl-2-methyl-1,2,4-triazol-3-yl)-5-nitroaniline
SMILESCn1nc(C2CCCC2)nc1-c1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C14H17N5O2/c1-18-14(16-13(17-18)9-4-2-3-5-9)11-7-6-10(19(20)21)8-12(11)15/h6-9H,2-5,15H2,1H3
InChIKeyMXYCWRSVNKSDAB-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.63
Rot. Bonds3

About 2-(5-cyclopentyl-2-methyl-1,2,4-triazol-3-yl)-5-nitroaniline

2-(5-cyclopentyl-2-methyl-1,2,4-triazol-3-yl)-5-nitroaniline (PubChem CID 63110959) has the molecular formula C14H17N5O2 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-(5-cyclopentyl-2-methyl-1,2,4-triazol-3-yl)-5-nitroaniline.

Molecular Properties

Compound Name2-(5-cyclopentyl-2-methyl-1,2,4-triazol-3-yl)-5-nitroaniline
PubChem CID63110959
Molecular FormulaC14H17N5O2
Molecular Weight287.32 g/mol
Exact Mass287.14
IUPAC Name2-(5-cyclopentyl-2-methyl-1,2,4-triazol-3-yl)-5-nitroaniline
SMILESCn1nc(C2CCCC2)nc1-c1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C14H17N5O2/c1-18-14(16-13(17-18)9-4-2-3-5-9)11-7-6-10(19(20)21)8-12(11)15/h6-9H,2-5,15H2,1H3
InChIKeyMXYCWRSVNKSDAB-UHFFFAOYSA-N
XLogP2.63
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)naphthalen-2-amine
CID 62720537
2-(4-cyclopropyl-1,2,4-triazol-3-yl)-5-nitroaniline
CID 63110904
4-chloro-3-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)aniline
CID 62722900
2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-4-nitroaniline
CID 62720513
2-cyclopentyl-4-nitroaniline
CID 68656772
2-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-5-nitroaniline
CID 63110849
2-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)thiophen-3-amine
CID 62721642
2-(5-methyl-4-propyl-1,2,4-triazol-3-yl)-5-nitroaniline
CID 63110870
3-cyclopentyl-1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
CID 71818005
5-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)-4-methylthiophen-2-amine
CID 55111608
2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-6-methylaniline
CID 62721614
2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-5-nitroaniline
CID 104968713

Frequently Asked Questions

What is the IUPAC name of 2-(5-cyclopentyl-2-methyl-1,2,4-triazol-3-yl)-5-nitroaniline?
The IUPAC name of 2-(5-cyclopentyl-2-methyl-1,2,4-triazol-3-yl)-5-nitroaniline (CID 63110959) is 2-(5-cyclopentyl-2-methyl-1,2,4-triazol-3-yl)-5-nitroaniline.
What is the SMILES notation for 2-(5-cyclopentyl-2-methyl-1,2,4-triazol-3-yl)-5-nitroaniline?
The canonical SMILES for 2-(5-cyclopentyl-2-methyl-1,2,4-triazol-3-yl)-5-nitroaniline is Cn1nc(C2CCCC2)nc1-c1ccc([N+](=O)[O-])cc1N.
What is the InChIKey of 2-(5-cyclopentyl-2-methyl-1,2,4-triazol-3-yl)-5-nitroaniline?
The InChIKey is MXYCWRSVNKSDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2/c1-18-14(16-13(17-18)9-4-2-3-5-9)11-7-6-10(19(20)21)8-12(11)15/h6-9H,2-5,15H2,1H3.
What are the key properties of 2-(5-cyclopentyl-2-methyl-1,2,4-triazol-3-yl)-5-nitroaniline?
2-(5-cyclopentyl-2-methyl-1,2,4-triazol-3-yl)-5-nitroaniline has a molecular weight of 287.32 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyclopentyl-2-methyl-1,2,4-triazol-3-yl)-5-nitroaniline is sourced from PubChem (CID 63110959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).