2-nitro-N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]-4-(trifluoromethyl)aniline

C14H10F3N5O2S — CID 133293645

IUPAC2-nitro-N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NCc1nc(-c2cccs2)n[nH]1
InChIInChI=1S/C14H10F3N5O2S/c15-14(16,17)8-3-4-9(10(6-8)22(23)24)18-7-12-19-13(21-20-12)11-2-1-5-25-11/h1-6,18H,7H2,(H,19,20,21)
InChIKeyOXAFMTBKXZQUBU-UHFFFAOYSA-N
MW369.33 g/mol
LogP4.07
Rot. Bonds5

About 2-nitro-N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]-4-(trifluoromethyl)aniline

2-nitro-N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]-4-(trifluoromethyl)aniline (PubChem CID 133293645) has the molecular formula C14H10F3N5O2S and a molecular weight of 369.33 g/mol. Its IUPAC name is 2-nitro-N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-nitro-N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]-4-(trifluoromethyl)aniline
PubChem CID133293645
Molecular FormulaC14H10F3N5O2S
Molecular Weight369.33 g/mol
Exact Mass369.05
IUPAC Name2-nitro-N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NCc1nc(-c2cccs2)n[nH]1
InChIInChI=1S/C14H10F3N5O2S/c15-14(16,17)8-3-4-9(10(6-8)22(23)24)18-7-12-19-13(21-20-12)11-2-1-5-25-11/h1-6,18H,7H2,(H,19,20,21)
InChIKeyOXAFMTBKXZQUBU-UHFFFAOYSA-N
XLogP4.07
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[(3-methylthiophen-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 43427089
2-nitro-N-(1H-pyrazol-4-ylmethyl)-4-(trifluoromethyl)aniline
CID 61000755
4-[[2-nitro-4-(trifluoromethyl)anilino]methyl]-3H-1,3-thiazol-2-one
CID 103775092
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 107124014
N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]-2-thiophen-2-ylacetamide
CID 9276937
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 133326051
2-nitro-N-(1,2-oxazol-3-ylmethyl)-4-(trifluoromethyl)aniline
CID 79492292
2,6-dinitro-N-[(5-thiophen-2-ylthiophen-2-yl)methyl]-4-(trifluoromethyl)aniline
CID 4129604
N-[(1-methylpyrazol-3-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 82873869
4-(4-fluorophenyl)-N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]-1,3-thiazol-2-amine
CID 133372541
N-[(2-methoxy-4-pyridinyl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 24632049
1-(4-fluorophenyl)-2-[2-nitro-4-(trifluoromethyl)anilino]ethanone
CID 110823614

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]-4-(trifluoromethyl)aniline?
The IUPAC name of 2-nitro-N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]-4-(trifluoromethyl)aniline (CID 133293645) is 2-nitro-N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-nitro-N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-nitro-N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]-4-(trifluoromethyl)aniline is O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCc1nc(-c2cccs2)n[nH]1.
What is the InChIKey of 2-nitro-N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]-4-(trifluoromethyl)aniline?
The InChIKey is OXAFMTBKXZQUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N5O2S/c15-14(16,17)8-3-4-9(10(6-8)22(23)24)18-7-12-19-13(21-20-12)11-2-1-5-25-11/h1-6,18H,7H2,(H,19,20,21).
What are the key properties of 2-nitro-N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]-4-(trifluoromethyl)aniline?
2-nitro-N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]-4-(trifluoromethyl)aniline has a molecular weight of 369.33 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[(3-thiophen-2-yl-1H-1,2,4-triazol-5-yl)methyl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 133293645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).