N-[(3-nitrophenyl)methyl]-1-phenyl-N-prop-2-enyltriazole-4-carboxamide

C19H17N5O3 — CID 86863476

IUPACN-[(3-nitrophenyl)methyl]-1-phenyl-N-prop-2-enyltriazole-4-carboxamide
SMILESC=CCN(Cc1cccc([N+](=O)[O-])c1)C(=O)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C19H17N5O3/c1-2-11-22(13-15-7-6-10-17(12-15)24(26)27)19(25)18-14-23(21-20-18)16-8-4-3-5-9-16/h2-10,12,14H,1,11,13H2
InChIKeyUOAMTCNNQPKURU-UHFFFAOYSA-N
MW363.38 g/mol
LogP3.00
Rot. Bonds7

About N-[(3-nitrophenyl)methyl]-1-phenyl-N-prop-2-enyltriazole-4-carboxamide

N-[(3-nitrophenyl)methyl]-1-phenyl-N-prop-2-enyltriazole-4-carboxamide (PubChem CID 86863476) has the molecular formula C19H17N5O3 and a molecular weight of 363.38 g/mol. Its IUPAC name is N-[(3-nitrophenyl)methyl]-1-phenyl-N-prop-2-enyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3-nitrophenyl)methyl]-1-phenyl-N-prop-2-enyltriazole-4-carboxamide
PubChem CID86863476
Molecular FormulaC19H17N5O3
Molecular Weight363.38 g/mol
Exact Mass363.13
IUPAC NameN-[(3-nitrophenyl)methyl]-1-phenyl-N-prop-2-enyltriazole-4-carboxamide
SMILESC=CCN(Cc1cccc([N+](=O)[O-])c1)C(=O)c1cn(-c2ccccc2)nn1
InChIInChI=1S/C19H17N5O3/c1-2-11-22(13-15-7-6-10-17(12-15)24(26)27)19(25)18-14-23(21-20-18)16-8-4-3-5-9-16/h2-10,12,14H,1,11,13H2
InChIKeyUOAMTCNNQPKURU-UHFFFAOYSA-N
XLogP3.00
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

2-[(1-phenyltriazole-4-carbonyl)-prop-2-enylamino]acetic acid
CID 79263792
N-methyl-N-[1-(3-nitrophenyl)ethyl]-1-phenyltriazole-4-carboxamide
CID 46546081
N-[(3-nitrophenyl)methyl]-5-[(2-oxo-1-pyridinyl)methyl]-N-prop-2-enylfuran-2-carboxamide
CID 86863451
3-amino-N-[(3-nitrophenyl)methyl]-N-prop-2-enylpropanamide
CID 119308763
N-methyl-1-(3-nitrophenyl)-N-(trimethylsilylmethyl)triazole-4-carboxamide
CID 126833761
6-amino-5-chloro-N-[(3-nitrophenyl)methyl]-N-prop-2-enylpyridine-3-carboxamide
CID 71934368
N,N-diethyl-1-phenyltriazole-4-carboxamide
CID 15048681
2-[[2-(3-nitrophenyl)acetyl]-prop-2-enylamino]acetic acid
CID 104541001
2-(cyclopropylmethylamino)-N-[(3-nitrophenyl)methyl]-N-prop-2-enylacetamide
CID 119758126
N-[2-(methylamino)propyl]-1-(3-nitrophenyl)triazole-4-carboxamide
CID 120826695
1-[methyl-[1-(3-nitrophenyl)triazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 120539960
2-[(3-nitrophenyl)methyl-prop-2-enylamino]ethanol
CID 111423236

Frequently Asked Questions

What is the IUPAC name of N-[(3-nitrophenyl)methyl]-1-phenyl-N-prop-2-enyltriazole-4-carboxamide?
The IUPAC name of N-[(3-nitrophenyl)methyl]-1-phenyl-N-prop-2-enyltriazole-4-carboxamide (CID 86863476) is N-[(3-nitrophenyl)methyl]-1-phenyl-N-prop-2-enyltriazole-4-carboxamide.
What is the SMILES notation for N-[(3-nitrophenyl)methyl]-1-phenyl-N-prop-2-enyltriazole-4-carboxamide?
The canonical SMILES for N-[(3-nitrophenyl)methyl]-1-phenyl-N-prop-2-enyltriazole-4-carboxamide is C=CCN(Cc1cccc([N+](=O)[O-])c1)C(=O)c1cn(-c2ccccc2)nn1.
What is the InChIKey of N-[(3-nitrophenyl)methyl]-1-phenyl-N-prop-2-enyltriazole-4-carboxamide?
The InChIKey is UOAMTCNNQPKURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3/c1-2-11-22(13-15-7-6-10-17(12-15)24(26)27)19(25)18-14-23(21-20-18)16-8-4-3-5-9-16/h2-10,12,14H,1,11,13H2.
What are the key properties of N-[(3-nitrophenyl)methyl]-1-phenyl-N-prop-2-enyltriazole-4-carboxamide?
N-[(3-nitrophenyl)methyl]-1-phenyl-N-prop-2-enyltriazole-4-carboxamide has a molecular weight of 363.38 g/mol, XLogP of 3.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-nitrophenyl)methyl]-1-phenyl-N-prop-2-enyltriazole-4-carboxamide is sourced from PubChem (CID 86863476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).