N-[3-(6-methyl-7-pyrrol-1-yl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)butyl]methanesulfonamide

C14H20N6O2S — CID 18725161

IUPACN-[3-(6-methyl-7-pyrrol-1-yl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)butyl]methanesulfonamide
SMILESCc1[nH]n2c(C(C)CCNS(C)(=O)=O)nnc2c1-n1cccc1
InChIInChI=1S/C14H20N6O2S/c1-10(6-7-15-23(3,21)22)13-16-17-14-12(11(2)18-20(13)14)19-8-4-5-9-19/h4-5,8-10,15,18H,6-7H2,1-3H3
InChIKeyMGSXWIDLRQGQGK-UHFFFAOYSA-N
MW336.42 g/mol
LogP1.20
Rot. Bonds6

About N-[3-(6-methyl-7-pyrrol-1-yl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)butyl]methanesulfonamide

N-[3-(6-methyl-7-pyrrol-1-yl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)butyl]methanesulfonamide (PubChem CID 18725161) has the molecular formula C14H20N6O2S and a molecular weight of 336.42 g/mol. Its IUPAC name is N-[3-(6-methyl-7-pyrrol-1-yl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)butyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(6-methyl-7-pyrrol-1-yl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)butyl]methanesulfonamide
PubChem CID18725161
Molecular FormulaC14H20N6O2S
Molecular Weight336.42 g/mol
Exact Mass336.14
IUPAC NameN-[3-(6-methyl-7-pyrrol-1-yl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)butyl]methanesulfonamide
SMILESCc1[nH]n2c(C(C)CCNS(C)(=O)=O)nnc2c1-n1cccc1
InChIInChI=1S/C14H20N6O2S/c1-10(6-7-15-23(3,21)22)13-16-17-14-12(11(2)18-20(13)14)19-8-4-5-9-19/h4-5,8-10,15,18H,6-7H2,1-3H3
InChIKeyMGSXWIDLRQGQGK-UHFFFAOYSA-N
XLogP1.20
TPSA97.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(6-methyl-7-pyrrol-1-yl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)butyl]methanesulfonamide?
The IUPAC name of N-[3-(6-methyl-7-pyrrol-1-yl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)butyl]methanesulfonamide (CID 18725161) is N-[3-(6-methyl-7-pyrrol-1-yl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)butyl]methanesulfonamide.
What is the SMILES notation for N-[3-(6-methyl-7-pyrrol-1-yl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)butyl]methanesulfonamide?
The canonical SMILES for N-[3-(6-methyl-7-pyrrol-1-yl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)butyl]methanesulfonamide is Cc1[nH]n2c(C(C)CCNS(C)(=O)=O)nnc2c1-n1cccc1.
What is the InChIKey of N-[3-(6-methyl-7-pyrrol-1-yl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)butyl]methanesulfonamide?
The InChIKey is MGSXWIDLRQGQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O2S/c1-10(6-7-15-23(3,21)22)13-16-17-14-12(11(2)18-20(13)14)19-8-4-5-9-19/h4-5,8-10,15,18H,6-7H2,1-3H3.
What are the key properties of N-[3-(6-methyl-7-pyrrol-1-yl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)butyl]methanesulfonamide?
N-[3-(6-methyl-7-pyrrol-1-yl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)butyl]methanesulfonamide has a molecular weight of 336.42 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-methyl-7-pyrrol-1-yl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)butyl]methanesulfonamide is sourced from PubChem (CID 18725161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).