2-chloro-N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]-4-nitroaniline

C16H14ClN5O3 — CID 47092326

IUPAC2-chloro-N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]-4-nitroaniline
SMILESCOc1cccc(-n2cc(CNc3ccc([N+](=O)[O-])cc3Cl)nn2)c1
InChIInChI=1S/C16H14ClN5O3/c1-25-14-4-2-3-12(7-14)21-10-11(19-20-21)9-18-16-6-5-13(22(23)24)8-15(16)17/h2-8,10,18H,9H2,1H3
InChIKeyROGKOCIPUCWBLA-UHFFFAOYSA-N
MW359.77 g/mol
LogP3.45
Rot. Bonds6

About 2-chloro-N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]-4-nitroaniline

2-chloro-N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]-4-nitroaniline (PubChem CID 47092326) has the molecular formula C16H14ClN5O3 and a molecular weight of 359.77 g/mol. Its IUPAC name is 2-chloro-N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]-4-nitroaniline.

Molecular Properties

Compound Name2-chloro-N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]-4-nitroaniline
PubChem CID47092326
Molecular FormulaC16H14ClN5O3
Molecular Weight359.77 g/mol
Exact Mass359.08
IUPAC Name2-chloro-N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]-4-nitroaniline
SMILESCOc1cccc(-n2cc(CNc3ccc([N+](=O)[O-])cc3Cl)nn2)c1
InChIInChI=1S/C16H14ClN5O3/c1-25-14-4-2-3-12(7-14)21-10-11(19-20-21)9-18-16-6-5-13(22(23)24)8-15(16)17/h2-8,10,18H,9H2,1H3
InChIKeyROGKOCIPUCWBLA-UHFFFAOYSA-N
XLogP3.45
TPSA95.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.77
LogP ≤ 53.45
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-[4-[(2-chloro-4-nitroanilino)methyl]triazol-1-yl]acetic acid
CID 115457867
N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]acetamide
CID 155944475
methyl 2-chloro-5-nitro-4-[(1-phenyltriazol-4-yl)methylamino]benzoate
CID 133368912
N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]-3-methylquinolin-4-amine
CID 166219460
2-chloro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-nitroaniline
CID 47406152
2-chloro-N-[(2-methoxyphenyl)methyl]-4-nitroaniline
CID 3488251
4-[1-(3-nitrophenyl)triazol-4-yl]butan-1-amine
CID 104538995
N-[[1-(2-chloro-5-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 66204273
2-chloro-N-[(2-methoxy-3-pyridinyl)methyl]-4-nitroaniline
CID 46604120
4-(3-chloropropyl)-1-(3-nitrophenyl)triazole
CID 113374554
N-[[1-(2-chloro-4-nitrophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66205277
2-[4-[(4-methoxy-2-nitroanilino)methyl]triazol-1-yl]ethanol
CID 66270181

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]-4-nitroaniline?
The IUPAC name of 2-chloro-N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]-4-nitroaniline (CID 47092326) is 2-chloro-N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]-4-nitroaniline.
What is the SMILES notation for 2-chloro-N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]-4-nitroaniline?
The canonical SMILES for 2-chloro-N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]-4-nitroaniline is COc1cccc(-n2cc(CNc3ccc([N+](=O)[O-])cc3Cl)nn2)c1.
What is the InChIKey of 2-chloro-N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]-4-nitroaniline?
The InChIKey is ROGKOCIPUCWBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O3/c1-25-14-4-2-3-12(7-14)21-10-11(19-20-21)9-18-16-6-5-13(22(23)24)8-15(16)17/h2-8,10,18H,9H2,1H3.
What are the key properties of 2-chloro-N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]-4-nitroaniline?
2-chloro-N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]-4-nitroaniline has a molecular weight of 359.77 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]-4-nitroaniline is sourced from PubChem (CID 47092326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).