methyl N-[4-[[[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]phenyl]carbamate

C18H16N6O5 — CID 55965177

IUPACmethyl N-[4-[[[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(CNC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H16N6O5/c1-29-18(26)22-14-5-2-12(3-6-14)9-20-17(25)13-4-7-15(16(8-13)24(27)28)23-11-19-10-21-23/h2-8,10-11H,9H2,1H3,(H,20,25)(H,22,26)
InChIKeyUDUBPUHJXGUSDM-UHFFFAOYSA-N
MW396.36 g/mol
LogP2.28
Rot. Bonds6

About methyl N-[4-[[[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]phenyl]carbamate

methyl N-[4-[[[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]phenyl]carbamate (PubChem CID 55965177) has the molecular formula C18H16N6O5 and a molecular weight of 396.36 g/mol. Its IUPAC name is methyl N-[4-[[[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]phenyl]carbamate
PubChem CID55965177
Molecular FormulaC18H16N6O5
Molecular Weight396.36 g/mol
Exact Mass396.12
IUPAC Namemethyl N-[4-[[[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(CNC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H16N6O5/c1-29-18(26)22-14-5-2-12(3-6-14)9-20-17(25)13-4-7-15(16(8-13)24(27)28)23-11-19-10-21-23/h2-8,10-11H,9H2,1H3,(H,20,25)(H,22,26)
InChIKeyUDUBPUHJXGUSDM-UHFFFAOYSA-N
XLogP2.28
TPSA141.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[(2-fluorophenyl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 30425300
N-[4-(2-methoxyphenoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 27054333
N-[[2-(diethylaminomethyl)phenyl]methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 26975988
N-(3-chloro-4-methylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 26719851
N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 55983686
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 78803465
N-[1-(4-bromophenyl)propan-2-yl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 55778394
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24982239
N-(2,5-dimethylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 17405245
N-[2-(2-fluorophenyl)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 9490552
N-[2-(cyclohexen-1-yl)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24981900
N-(3-cyclopentyloxy-4-methoxyphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 31871909

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[[[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]phenyl]carbamate (CID 55965177) is methyl N-[4-[[[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[[[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[[[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]phenyl]carbamate is COC(=O)Nc1ccc(CNC(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of methyl N-[4-[[[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]phenyl]carbamate?
The InChIKey is UDUBPUHJXGUSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O5/c1-29-18(26)22-14-5-2-12(3-6-14)9-20-17(25)13-4-7-15(16(8-13)24(27)28)23-11-19-10-21-23/h2-8,10-11H,9H2,1H3,(H,20,25)(H,22,26).
What are the key properties of methyl N-[4-[[[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]phenyl]carbamate?
methyl N-[4-[[[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]phenyl]carbamate has a molecular weight of 396.36 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]phenyl]carbamate is sourced from PubChem (CID 55965177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).