3-(aminomethyl)-4-methoxy-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide

C12H17N5O3S — CID 106067944

IUPAC3-(aminomethyl)-4-methoxy-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCc2ncn[nH]2)cc1CN
InChIInChI=1S/C12H17N5O3S/c1-20-11-3-2-10(6-9(11)7-13)21(18,19)16-5-4-12-14-8-15-17-12/h2-3,6,8,16H,4-5,7,13H2,1H3,(H,14,15,17)
InChIKeyBWYOFFLNKNCBJS-UHFFFAOYSA-N
MW311.37 g/mol
LogP-0.21
Rot. Bonds7

About 3-(aminomethyl)-4-methoxy-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide

3-(aminomethyl)-4-methoxy-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide (PubChem CID 106067944) has the molecular formula C12H17N5O3S and a molecular weight of 311.37 g/mol. Its IUPAC name is 3-(aminomethyl)-4-methoxy-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-4-methoxy-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
PubChem CID106067944
Molecular FormulaC12H17N5O3S
Molecular Weight311.37 g/mol
Exact Mass311.11
IUPAC Name3-(aminomethyl)-4-methoxy-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCc2ncn[nH]2)cc1CN
InChIInChI=1S/C12H17N5O3S/c1-20-11-3-2-10(6-9(11)7-13)21(18,19)16-5-4-12-14-8-15-17-12/h2-3,6,8,16H,4-5,7,13H2,1H3,(H,14,15,17)
InChIKeyBWYOFFLNKNCBJS-UHFFFAOYSA-N
XLogP-0.21
TPSA122.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-4-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 61111745
4-amino-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 64518969
3-(aminomethyl)-4-methoxy-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106077413
3-(aminomethyl)-N-(3,3-dimethylbutyl)-4-methoxybenzenesulfonamide
CID 106085442
4-bromo-3-methyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 64529312
3-(aminomethyl)-N-[3-(dimethylamino)propyl]-4-methoxybenzenesulfonamide
CID 28718145
3-fluoro-4-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)benzenesulfonamide
CID 54883492
3-(aminomethyl)-4-methoxy-N-(1H-pyrazol-4-ylmethyl)benzenesulfonamide
CID 106015927
4-amino-3-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 64531775
3,5-dichloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 64529701
6-(methylamino)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyridine-3-sulfonamide
CID 64523185
4-(methylaminomethyl)-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 64531771

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-methoxy-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-4-methoxy-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide (CID 106067944) is 3-(aminomethyl)-4-methoxy-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-4-methoxy-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-4-methoxy-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NCCc2ncn[nH]2)cc1CN.
What is the InChIKey of 3-(aminomethyl)-4-methoxy-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide?
The InChIKey is BWYOFFLNKNCBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3S/c1-20-11-3-2-10(6-9(11)7-13)21(18,19)16-5-4-12-14-8-15-17-12/h2-3,6,8,16H,4-5,7,13H2,1H3,(H,14,15,17).
What are the key properties of 3-(aminomethyl)-4-methoxy-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide?
3-(aminomethyl)-4-methoxy-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide has a molecular weight of 311.37 g/mol, XLogP of -0.21, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-methoxy-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 106067944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).