methyl N-[1-[2-[(4-methylsulfonylphenyl)methylamino]-2-oxoethyl]triazol-4-yl]carbamate

C14H17N5O5S — CID 112522309

IUPACmethyl N-[1-[2-[(4-methylsulfonylphenyl)methylamino]-2-oxoethyl]triazol-4-yl]carbamate
SMILESCOC(=O)Nc1cn(CC(=O)NCc2ccc(S(C)(=O)=O)cc2)nn1
InChIInChI=1S/C14H17N5O5S/c1-24-14(21)16-12-8-19(18-17-12)9-13(20)15-7-10-3-5-11(6-4-10)25(2,22)23/h3-6,8H,7,9H2,1-2H3,(H,15,20)(H,16,21)
InChIKeyPFJDNMPNJBSTNT-UHFFFAOYSA-N
MW367.39 g/mol
LogP0.18
Rot. Bonds6

About methyl N-[1-[2-[(4-methylsulfonylphenyl)methylamino]-2-oxoethyl]triazol-4-yl]carbamate

methyl N-[1-[2-[(4-methylsulfonylphenyl)methylamino]-2-oxoethyl]triazol-4-yl]carbamate (PubChem CID 112522309) has the molecular formula C14H17N5O5S and a molecular weight of 367.39 g/mol. Its IUPAC name is methyl N-[1-[2-[(4-methylsulfonylphenyl)methylamino]-2-oxoethyl]triazol-4-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[2-[(4-methylsulfonylphenyl)methylamino]-2-oxoethyl]triazol-4-yl]carbamate
PubChem CID112522309
Molecular FormulaC14H17N5O5S
Molecular Weight367.39 g/mol
Exact Mass367.10
IUPAC Namemethyl N-[1-[2-[(4-methylsulfonylphenyl)methylamino]-2-oxoethyl]triazol-4-yl]carbamate
SMILESCOC(=O)Nc1cn(CC(=O)NCc2ccc(S(C)(=O)=O)cc2)nn1
InChIInChI=1S/C14H17N5O5S/c1-24-14(21)16-12-8-19(18-17-12)9-13(20)15-7-10-3-5-11(6-4-10)25(2,22)23/h3-6,8H,7,9H2,1-2H3,(H,15,20)(H,16,21)
InChIKeyPFJDNMPNJBSTNT-UHFFFAOYSA-N
XLogP0.18
TPSA132.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.39
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[1-[2-[(4-methylsulfonylphenyl)methylamino]-2-oxoethyl]triazol-4-yl]propanamide
CID 112522313
2-(4-acetamidotriazol-1-yl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 112522032
methyl N-[1-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]triazol-4-yl]carbamate
CID 112529072
2-(4-acetamidotriazol-1-yl)-N-benzylacetamide
CID 112520101
methyl N-[1-[2-(4-chloroanilino)-2-oxoethyl]triazol-4-yl]carbamate
CID 112521038
methyl N-[1-[2-(1H-indol-3-ylamino)-2-oxoethyl]triazol-4-yl]carbamate
CID 112527007
methyl N-[1-[2-(2-ethylanilino)-2-oxoethyl]triazol-4-yl]carbamate
CID 112524017
methyl N-[1-[2-(3,5-dichloroanilino)-2-oxoethyl]triazol-4-yl]carbamate
CID 112525385
ethyl N-[1-[2-[2-(4-methylphenyl)ethylamino]-2-oxoethyl]triazol-4-yl]carbamate
CID 112528965
2-(4-acetamidotriazol-1-yl)-N-[(3-chlorophenyl)methyl]acetamide
CID 112528375
methyl N-[1-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]triazol-4-yl]carbamate
CID 112520366
2-[4-(methanesulfonamido)triazol-2-yl]-N-[(4-methylsulfonylphenyl)methyl]acetamide
CID 112522307

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[(4-methylsulfonylphenyl)methylamino]-2-oxoethyl]triazol-4-yl]carbamate?
The IUPAC name of methyl N-[1-[2-[(4-methylsulfonylphenyl)methylamino]-2-oxoethyl]triazol-4-yl]carbamate (CID 112522309) is methyl N-[1-[2-[(4-methylsulfonylphenyl)methylamino]-2-oxoethyl]triazol-4-yl]carbamate.
What is the SMILES notation for methyl N-[1-[2-[(4-methylsulfonylphenyl)methylamino]-2-oxoethyl]triazol-4-yl]carbamate?
The canonical SMILES for methyl N-[1-[2-[(4-methylsulfonylphenyl)methylamino]-2-oxoethyl]triazol-4-yl]carbamate is COC(=O)Nc1cn(CC(=O)NCc2ccc(S(C)(=O)=O)cc2)nn1.
What is the InChIKey of methyl N-[1-[2-[(4-methylsulfonylphenyl)methylamino]-2-oxoethyl]triazol-4-yl]carbamate?
The InChIKey is PFJDNMPNJBSTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O5S/c1-24-14(21)16-12-8-19(18-17-12)9-13(20)15-7-10-3-5-11(6-4-10)25(2,22)23/h3-6,8H,7,9H2,1-2H3,(H,15,20)(H,16,21).
What are the key properties of methyl N-[1-[2-[(4-methylsulfonylphenyl)methylamino]-2-oxoethyl]triazol-4-yl]carbamate?
methyl N-[1-[2-[(4-methylsulfonylphenyl)methylamino]-2-oxoethyl]triazol-4-yl]carbamate has a molecular weight of 367.39 g/mol, XLogP of 0.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[2-[(4-methylsulfonylphenyl)methylamino]-2-oxoethyl]triazol-4-yl]carbamate is sourced from PubChem (CID 112522309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).