(4-nitrophenyl) N-[3-methoxy-4-(4-methyltriazol-1-yl)phenyl]carbamate

C17H15N5O5 — CID 89228013

IUPAC(4-nitrophenyl) N-[3-methoxy-4-(4-methyltriazol-1-yl)phenyl]carbamate
SMILESCOc1cc(NC(=O)Oc2ccc([N+](=O)[O-])cc2)ccc1-n1cc(C)nn1
InChIInChI=1S/C17H15N5O5/c1-11-10-21(20-19-11)15-8-3-12(9-16(15)26-2)18-17(23)27-14-6-4-13(5-7-14)22(24)25/h3-10H,1-2H3,(H,18,23)
InChIKeyUYOMXJGLTKETEA-UHFFFAOYSA-N
MW369.34 g/mol
LogP3.10
Rot. Bonds5

About (4-nitrophenyl) N-[3-methoxy-4-(4-methyltriazol-1-yl)phenyl]carbamate

(4-nitrophenyl) N-[3-methoxy-4-(4-methyltriazol-1-yl)phenyl]carbamate (PubChem CID 89228013) has the molecular formula C17H15N5O5 and a molecular weight of 369.34 g/mol. Its IUPAC name is (4-nitrophenyl) N-[3-methoxy-4-(4-methyltriazol-1-yl)phenyl]carbamate.

Molecular Properties

Compound Name(4-nitrophenyl) N-[3-methoxy-4-(4-methyltriazol-1-yl)phenyl]carbamate
PubChem CID89228013
Molecular FormulaC17H15N5O5
Molecular Weight369.34 g/mol
Exact Mass369.11
IUPAC Name(4-nitrophenyl) N-[3-methoxy-4-(4-methyltriazol-1-yl)phenyl]carbamate
SMILESCOc1cc(NC(=O)Oc2ccc([N+](=O)[O-])cc2)ccc1-n1cc(C)nn1
InChIInChI=1S/C17H15N5O5/c1-11-10-21(20-19-11)15-8-3-12(9-16(15)26-2)18-17(23)27-14-6-4-13(5-7-14)22(24)25/h3-10H,1-2H3,(H,18,23)
InChIKeyUYOMXJGLTKETEA-UHFFFAOYSA-N
XLogP3.10
TPSA121.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 53.10
H-Bond Donors ≤ 51
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

methyl 2-methoxy-5-[(4-nitrophenoxy)carbonylamino]benzoate
CID 58572101
(4-nitrophenyl) N-pyridin-4-ylcarbamate
CID 10355188
N-[4-methoxy-3-(4-nitrophenoxy)phenyl]acetamide
CID 58929108
methyl 3-[(4-nitrophenoxy)carbonylamino]benzoate
CID 19081261
phenyl N-(4-methoxy-3-nitrophenyl)carbamate
CID 12877201
phenyl N-(2-methoxy-5-nitrophenyl)carbamate
CID 12941467
(4-nitrophenyl) N-pyrimidin-5-ylcarbamate
CID 59536323
4-(1-chloroethyl)-1-(2-methoxy-4-nitrophenyl)triazole
CID 81444327
(4-nitrophenyl) N-[4-[tris(4-tert-butylphenyl)methyl]phenyl]carbamate
CID 11411276
(4-nitrophenyl) N-(1H-indol-5-yl)carbamate
CID 57343439
(4-nitrophenyl) N-(1,3-benzothiazol-6-yl)carbamate
CID 59671611
(4-nitrophenyl) N-[3-amino-4-(trifluoromethyl)phenyl]carbamate
CID 121257466

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-[3-methoxy-4-(4-methyltriazol-1-yl)phenyl]carbamate?
The IUPAC name of (4-nitrophenyl) N-[3-methoxy-4-(4-methyltriazol-1-yl)phenyl]carbamate (CID 89228013) is (4-nitrophenyl) N-[3-methoxy-4-(4-methyltriazol-1-yl)phenyl]carbamate.
What is the SMILES notation for (4-nitrophenyl) N-[3-methoxy-4-(4-methyltriazol-1-yl)phenyl]carbamate?
The canonical SMILES for (4-nitrophenyl) N-[3-methoxy-4-(4-methyltriazol-1-yl)phenyl]carbamate is COc1cc(NC(=O)Oc2ccc([N+](=O)[O-])cc2)ccc1-n1cc(C)nn1.
What is the InChIKey of (4-nitrophenyl) N-[3-methoxy-4-(4-methyltriazol-1-yl)phenyl]carbamate?
The InChIKey is UYOMXJGLTKETEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O5/c1-11-10-21(20-19-11)15-8-3-12(9-16(15)26-2)18-17(23)27-14-6-4-13(5-7-14)22(24)25/h3-10H,1-2H3,(H,18,23).
What are the key properties of (4-nitrophenyl) N-[3-methoxy-4-(4-methyltriazol-1-yl)phenyl]carbamate?
(4-nitrophenyl) N-[3-methoxy-4-(4-methyltriazol-1-yl)phenyl]carbamate has a molecular weight of 369.34 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N-[3-methoxy-4-(4-methyltriazol-1-yl)phenyl]carbamate is sourced from PubChem (CID 89228013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).