N-[[4-(cyclohexylmethyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N-methylmethanesulfonamide

C12H22N4O3S — CID 50983192

IUPACN-[[4-(cyclohexylmethyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N-methylmethanesulfonamide
SMILESCN(Cc1n[nH]c(=O)n1CC1CCCCC1)S(C)(=O)=O
InChIInChI=1S/C12H22N4O3S/c1-15(20(2,18)19)9-11-13-14-12(17)16(11)8-10-6-4-3-5-7-10/h10H,3-9H2,1-2H3,(H,14,17)
InChIKeyANLAJHNZGKIWHV-UHFFFAOYSA-N
MW302.40 g/mol
LogP0.54
Rot. Bonds5

About N-[[4-(cyclohexylmethyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N-methylmethanesulfonamide

N-[[4-(cyclohexylmethyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N-methylmethanesulfonamide (PubChem CID 50983192) has the molecular formula C12H22N4O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is N-[[4-(cyclohexylmethyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[[4-(cyclohexylmethyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N-methylmethanesulfonamide
PubChem CID50983192
Molecular FormulaC12H22N4O3S
Molecular Weight302.40 g/mol
Exact Mass302.14
IUPAC NameN-[[4-(cyclohexylmethyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N-methylmethanesulfonamide
SMILESCN(Cc1n[nH]c(=O)n1CC1CCCCC1)S(C)(=O)=O
InChIInChI=1S/C12H22N4O3S/c1-15(20(2,18)19)9-11-13-14-12(17)16(11)8-10-6-4-3-5-7-10/h10H,3-9H2,1-2H3,(H,14,17)
InChIKeyANLAJHNZGKIWHV-UHFFFAOYSA-N
XLogP0.54
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(cyclohexylmethyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[[4-(cyclohexylmethyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N-methylmethanesulfonamide (CID 50983192) is N-[[4-(cyclohexylmethyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[[4-(cyclohexylmethyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[[4-(cyclohexylmethyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N-methylmethanesulfonamide is CN(Cc1n[nH]c(=O)n1CC1CCCCC1)S(C)(=O)=O.
What is the InChIKey of N-[[4-(cyclohexylmethyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N-methylmethanesulfonamide?
The InChIKey is ANLAJHNZGKIWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O3S/c1-15(20(2,18)19)9-11-13-14-12(17)16(11)8-10-6-4-3-5-7-10/h10H,3-9H2,1-2H3,(H,14,17).
What are the key properties of N-[[4-(cyclohexylmethyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N-methylmethanesulfonamide?
N-[[4-(cyclohexylmethyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N-methylmethanesulfonamide has a molecular weight of 302.40 g/mol, XLogP of 0.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(cyclohexylmethyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 50983192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).