N-methyl-1-(3-nitrophenyl)-N-(trimethylsilylmethyl)triazole-4-carboxamide

C14H19N5O3Si — CID 126833761

IUPACN-methyl-1-(3-nitrophenyl)-N-(trimethylsilylmethyl)triazole-4-carboxamide
SMILESCN(C[Si](C)(C)C)C(=O)c1cn(-c2cccc([N+](=O)[O-])c2)nn1
InChIInChI=1S/C14H19N5O3Si/c1-17(10-23(2,3)4)14(20)13-9-18(16-15-13)11-6-5-7-12(8-11)19(21)22/h5-9H,10H2,1-4H3
InChIKeyQWWOBEKWKQISIJ-UHFFFAOYSA-N
MW333.42 g/mol
LogP2.12
Rot. Bonds5

About N-methyl-1-(3-nitrophenyl)-N-(trimethylsilylmethyl)triazole-4-carboxamide

N-methyl-1-(3-nitrophenyl)-N-(trimethylsilylmethyl)triazole-4-carboxamide (PubChem CID 126833761) has the molecular formula C14H19N5O3Si and a molecular weight of 333.42 g/mol. Its IUPAC name is N-methyl-1-(3-nitrophenyl)-N-(trimethylsilylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-methyl-1-(3-nitrophenyl)-N-(trimethylsilylmethyl)triazole-4-carboxamide
PubChem CID126833761
Molecular FormulaC14H19N5O3Si
Molecular Weight333.42 g/mol
Exact Mass333.13
IUPAC NameN-methyl-1-(3-nitrophenyl)-N-(trimethylsilylmethyl)triazole-4-carboxamide
SMILESCN(C[Si](C)(C)C)C(=O)c1cn(-c2cccc([N+](=O)[O-])c2)nn1
InChIInChI=1S/C14H19N5O3Si/c1-17(10-23(2,3)4)14(20)13-9-18(16-15-13)11-6-5-7-12(8-11)19(21)22/h5-9H,10H2,1-4H3
InChIKeyQWWOBEKWKQISIJ-UHFFFAOYSA-N
XLogP2.12
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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

1-[methyl-[1-(3-nitrophenyl)triazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 120539960
N-methyl-N-[1-(3-nitrophenyl)ethyl]-1-phenyltriazole-4-carboxamide
CID 46546081
N-[2-(methylamino)propyl]-1-(3-nitrophenyl)triazole-4-carboxamide
CID 120826695
N-[(2S)-1-aminopropan-2-yl]-1-(3-nitrophenyl)triazole-4-carboxamide
CID 120505265
N-[(2S)-1-aminopropan-2-yl]-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride
CID 120505264
3-methyl-1-[1-(3-nitrophenyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119256204
1-(3-nitrophenyl)-N-(pyrrolidin-2-ylmethyl)triazole-4-carboxamide
CID 119513445
N-[(3-nitrophenyl)methyl]-1-phenyl-N-prop-2-enyltriazole-4-carboxamide
CID 86863476
N-(2-amino-1-cyclohexylethyl)-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride
CID 119591325
[2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(3-nitrophenyl)triazol-4-yl]methanone
CID 119651220
1-(3-nitrophenyl)-N-pyrrolidin-3-yltriazole-4-carboxamide
CID 119453027
N-methyl-1-(3-nitrophenyl)-N-(3,3,3-trifluoropropyl)pyrazole-3-carboxamide
CID 86833648

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(3-nitrophenyl)-N-(trimethylsilylmethyl)triazole-4-carboxamide?
The IUPAC name of N-methyl-1-(3-nitrophenyl)-N-(trimethylsilylmethyl)triazole-4-carboxamide (CID 126833761) is N-methyl-1-(3-nitrophenyl)-N-(trimethylsilylmethyl)triazole-4-carboxamide.
What is the SMILES notation for N-methyl-1-(3-nitrophenyl)-N-(trimethylsilylmethyl)triazole-4-carboxamide?
The canonical SMILES for N-methyl-1-(3-nitrophenyl)-N-(trimethylsilylmethyl)triazole-4-carboxamide is CN(C[Si](C)(C)C)C(=O)c1cn(-c2cccc([N+](=O)[O-])c2)nn1.
What is the InChIKey of N-methyl-1-(3-nitrophenyl)-N-(trimethylsilylmethyl)triazole-4-carboxamide?
The InChIKey is QWWOBEKWKQISIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O3Si/c1-17(10-23(2,3)4)14(20)13-9-18(16-15-13)11-6-5-7-12(8-11)19(21)22/h5-9H,10H2,1-4H3.
What are the key properties of N-methyl-1-(3-nitrophenyl)-N-(trimethylsilylmethyl)triazole-4-carboxamide?
N-methyl-1-(3-nitrophenyl)-N-(trimethylsilylmethyl)triazole-4-carboxamide has a molecular weight of 333.42 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(3-nitrophenyl)-N-(trimethylsilylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 126833761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).