1-methylsulfonyl-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine

C12H19N7O2S — CID 70715435

IUPAC1-methylsulfonyl-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
SMILESCn1c(Cn2cncn2)nnc1C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C12H19N7O2S/c1-17-11(7-18-9-13-8-14-18)15-16-12(17)10-3-5-19(6-4-10)22(2,20)21/h8-10H,3-7H2,1-2H3
InChIKeyQDFGEEZAOJKTMV-UHFFFAOYSA-N
MW325.40 g/mol
LogP-0.41
Rot. Bonds4

About 1-methylsulfonyl-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine

1-methylsulfonyl-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine (PubChem CID 70715435) has the molecular formula C12H19N7O2S and a molecular weight of 325.40 g/mol. Its IUPAC name is 1-methylsulfonyl-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine.

Molecular Properties

Compound Name1-methylsulfonyl-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
PubChem CID70715435
Molecular FormulaC12H19N7O2S
Molecular Weight325.40 g/mol
Exact Mass325.13
IUPAC Name1-methylsulfonyl-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
SMILESCn1c(Cn2cncn2)nnc1C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C12H19N7O2S/c1-17-11(7-18-9-13-8-14-18)15-16-12(17)10-3-5-19(6-4-10)22(2,20)21/h8-10H,3-7H2,1-2H3
InChIKeyQDFGEEZAOJKTMV-UHFFFAOYSA-N
XLogP-0.41
TPSA98.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.40
LogP ≤ 5-0.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine?
The IUPAC name of 1-methylsulfonyl-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine (CID 70715435) is 1-methylsulfonyl-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine.
What is the SMILES notation for 1-methylsulfonyl-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine?
The canonical SMILES for 1-methylsulfonyl-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine is Cn1c(Cn2cncn2)nnc1C1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 1-methylsulfonyl-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine?
The InChIKey is QDFGEEZAOJKTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N7O2S/c1-17-11(7-18-9-13-8-14-18)15-16-12(17)10-3-5-19(6-4-10)22(2,20)21/h8-10H,3-7H2,1-2H3.
What are the key properties of 1-methylsulfonyl-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine?
1-methylsulfonyl-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine has a molecular weight of 325.40 g/mol, XLogP of -0.41, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine is sourced from PubChem (CID 70715435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).