[4-[[3-methoxycarbonyl-N-methyl-5-(1,2,4-triazol-1-ylmethyl)anilino]methyl]phenyl]sulfamic acid

C19H21N5O5S — CID 58120149

IUPAC[4-[[3-methoxycarbonyl-N-methyl-5-(1,2,4-triazol-1-ylmethyl)anilino]methyl]phenyl]sulfamic acid
SMILESCOC(=O)c1cc(Cn2cncn2)cc(N(C)Cc2ccc(NS(=O)(=O)O)cc2)c1
InChIInChI=1S/C19H21N5O5S/c1-23(10-14-3-5-17(6-4-14)22-30(26,27)28)18-8-15(11-24-13-20-12-21-24)7-16(9-18)19(25)29-2/h3-9,12-13,22H,10-11H2,1-2H3,(H,26,27,28)
InChIKeyVPVYZYRBWZTKFE-UHFFFAOYSA-N
MW431.47 g/mol
LogP1.96
Rot. Bonds8

About [4-[[3-methoxycarbonyl-N-methyl-5-(1,2,4-triazol-1-ylmethyl)anilino]methyl]phenyl]sulfamic acid

[4-[[3-methoxycarbonyl-N-methyl-5-(1,2,4-triazol-1-ylmethyl)anilino]methyl]phenyl]sulfamic acid (PubChem CID 58120149) has the molecular formula C19H21N5O5S and a molecular weight of 431.47 g/mol. Its IUPAC name is [4-[[3-methoxycarbonyl-N-methyl-5-(1,2,4-triazol-1-ylmethyl)anilino]methyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[[3-methoxycarbonyl-N-methyl-5-(1,2,4-triazol-1-ylmethyl)anilino]methyl]phenyl]sulfamic acid
PubChem CID58120149
Molecular FormulaC19H21N5O5S
Molecular Weight431.47 g/mol
Exact Mass431.13
IUPAC Name[4-[[3-methoxycarbonyl-N-methyl-5-(1,2,4-triazol-1-ylmethyl)anilino]methyl]phenyl]sulfamic acid
SMILESCOC(=O)c1cc(Cn2cncn2)cc(N(C)Cc2ccc(NS(=O)(=O)O)cc2)c1
InChIInChI=1S/C19H21N5O5S/c1-23(10-14-3-5-17(6-4-14)22-30(26,27)28)18-8-15(11-24-13-20-12-21-24)7-16(9-18)19(25)29-2/h3-9,12-13,22H,10-11H2,1-2H3,(H,26,27,28)
InChIKeyVPVYZYRBWZTKFE-UHFFFAOYSA-N
XLogP1.96
TPSA126.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [4-[[3-methoxycarbonyl-N-methyl-5-(1,2,4-triazol-1-ylmethyl)anilino]methyl]phenyl]sulfamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(chloromethyl)-5-[methyl-[(4-methylphenyl)methyl]amino]benzoate;methyl 3-[methyl-[(4-methylphenyl)methyl]amino]-5-(1,2,4-triazol-1-ylmethyl)benzoate
CID 161483536
methyl 3-amino-5-(1,2,4-triazol-1-ylmethyl)benzoate
CID 59389676
methyl 3-(hydroxymethyl)-5-[methyl-[(4-methylphenyl)methyl]amino]benzoate
CID 58120155
(4-methoxycarbonylphenyl)methyl 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 17465672
methyl 3-[(4-aminooxysulfonyloxybenzoyl)amino]-5-(1,2,4-triazol-1-ylmethyl)benzoate
CID 71196168
N-methyl-4-(1,2,4-triazol-1-ylmethyl)aniline
CID 3322898
2,3,5,6-tetramethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide
CID 39000621
2,4,5-trimethyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzenesulfonamide
CID 50842138
methyl 3-[2-[3-[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]phenyl]ethynyl]benzoate
CID 46539284
1-phenyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]methanesulfonamide
CID 46397273
N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyridine-3-carboxamide
CID 43073180
methyl 4-[[(2-carbamoyl-4-pyridinyl)-methylamino]methyl]benzoate
CID 133313787

Frequently Asked Questions

What is the IUPAC name of [4-[[3-methoxycarbonyl-N-methyl-5-(1,2,4-triazol-1-ylmethyl)anilino]methyl]phenyl]sulfamic acid?
The IUPAC name of [4-[[3-methoxycarbonyl-N-methyl-5-(1,2,4-triazol-1-ylmethyl)anilino]methyl]phenyl]sulfamic acid (CID 58120149) is [4-[[3-methoxycarbonyl-N-methyl-5-(1,2,4-triazol-1-ylmethyl)anilino]methyl]phenyl]sulfamic acid.
What is the SMILES notation for [4-[[3-methoxycarbonyl-N-methyl-5-(1,2,4-triazol-1-ylmethyl)anilino]methyl]phenyl]sulfamic acid?
The canonical SMILES for [4-[[3-methoxycarbonyl-N-methyl-5-(1,2,4-triazol-1-ylmethyl)anilino]methyl]phenyl]sulfamic acid is COC(=O)c1cc(Cn2cncn2)cc(N(C)Cc2ccc(NS(=O)(=O)O)cc2)c1.
What is the InChIKey of [4-[[3-methoxycarbonyl-N-methyl-5-(1,2,4-triazol-1-ylmethyl)anilino]methyl]phenyl]sulfamic acid?
The InChIKey is VPVYZYRBWZTKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O5S/c1-23(10-14-3-5-17(6-4-14)22-30(26,27)28)18-8-15(11-24-13-20-12-21-24)7-16(9-18)19(25)29-2/h3-9,12-13,22H,10-11H2,1-2H3,(H,26,27,28).
What are the key properties of [4-[[3-methoxycarbonyl-N-methyl-5-(1,2,4-triazol-1-ylmethyl)anilino]methyl]phenyl]sulfamic acid?
[4-[[3-methoxycarbonyl-N-methyl-5-(1,2,4-triazol-1-ylmethyl)anilino]methyl]phenyl]sulfamic acid has a molecular weight of 431.47 g/mol, XLogP of 1.96, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-methoxycarbonyl-N-methyl-5-(1,2,4-triazol-1-ylmethyl)anilino]methyl]phenyl]sulfamic acid is sourced from PubChem (CID 58120149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).