2-[4-ethyl-5-(4-methylsulfonylpiperazin-1-yl)-1,2,4-triazol-3-yl]pyrimidine

C13H19N7O2S — CID 138010477

IUPAC2-[4-ethyl-5-(4-methylsulfonylpiperazin-1-yl)-1,2,4-triazol-3-yl]pyrimidine
SMILESCCn1c(-c2ncccn2)nnc1N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C13H19N7O2S/c1-3-20-12(11-14-5-4-6-15-11)16-17-13(20)18-7-9-19(10-8-18)23(2,21)22/h4-6H,3,7-10H2,1-2H3
InChIKeyIVRRVKLXINMZAV-UHFFFAOYSA-N
MW337.41 g/mol
LogP-0.16
Rot. Bonds4

About 2-[4-ethyl-5-(4-methylsulfonylpiperazin-1-yl)-1,2,4-triazol-3-yl]pyrimidine

2-[4-ethyl-5-(4-methylsulfonylpiperazin-1-yl)-1,2,4-triazol-3-yl]pyrimidine (PubChem CID 138010477) has the molecular formula C13H19N7O2S and a molecular weight of 337.41 g/mol. Its IUPAC name is 2-[4-ethyl-5-(4-methylsulfonylpiperazin-1-yl)-1,2,4-triazol-3-yl]pyrimidine.

Molecular Properties

Compound Name2-[4-ethyl-5-(4-methylsulfonylpiperazin-1-yl)-1,2,4-triazol-3-yl]pyrimidine
PubChem CID138010477
Molecular FormulaC13H19N7O2S
Molecular Weight337.41 g/mol
Exact Mass337.13
IUPAC Name2-[4-ethyl-5-(4-methylsulfonylpiperazin-1-yl)-1,2,4-triazol-3-yl]pyrimidine
SMILESCCn1c(-c2ncccn2)nnc1N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C13H19N7O2S/c1-3-20-12(11-14-5-4-6-15-11)16-17-13(20)18-7-9-19(10-8-18)23(2,21)22/h4-6H,3,7-10H2,1-2H3
InChIKeyIVRRVKLXINMZAV-UHFFFAOYSA-N
XLogP-0.16
TPSA97.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-(Methylsulfonyl)-1-piperazinyl]pyrimidine
CID 841759
4-(1H-imidazol-1-yl)-2-methyl-6-(4-(propylsulfonyl)piperazin-1-yl)pyrimidine
CID 56700168
N,N-dimethyl-4-(2-(pyrrolidin-1-yl)pyrimidin-4-yl)piperazine-1-sulfonamide
CID 70702996
4-(4-(Methylsulfonyl)piperazin-1-yl)-2-(pyrrolidin-1-yl)pyrimidine
CID 70703168
4-(4-(Propylsulfonyl)piperazin-1-yl)-2-(pyrrolidin-1-yl)pyrimidine
CID 70703312
2-N,2-N,4-N-trimethyl-4-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine
CID 75423485
4-methylsulphonamido-1-{4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl}-1H-pyrazole
CID 14726864
US11414402, Example 29
CID 137352967
4-(1H-imidazol-1-yl)-6-(4-(propylsulfonyl)piperazin-1-yl)pyrimidine
CID 44072273
4-(4-(butylsulfonyl)piperazin-1-yl)-6-(1H-pyrazol-1-yl)pyrimidine
CID 45502428
4-(6-(1H-1,2,4-triazol-1-yl)pyrimidin-4-yl)-N,N-dimethylpiperazine-1-sulfonamide
CID 76150661
CID 134800140
CID 134800140

Frequently Asked Questions

What is the IUPAC name of 2-[4-ethyl-5-(4-methylsulfonylpiperazin-1-yl)-1,2,4-triazol-3-yl]pyrimidine?
The IUPAC name of 2-[4-ethyl-5-(4-methylsulfonylpiperazin-1-yl)-1,2,4-triazol-3-yl]pyrimidine (CID 138010477) is 2-[4-ethyl-5-(4-methylsulfonylpiperazin-1-yl)-1,2,4-triazol-3-yl]pyrimidine.
What is the SMILES notation for 2-[4-ethyl-5-(4-methylsulfonylpiperazin-1-yl)-1,2,4-triazol-3-yl]pyrimidine?
The canonical SMILES for 2-[4-ethyl-5-(4-methylsulfonylpiperazin-1-yl)-1,2,4-triazol-3-yl]pyrimidine is CCn1c(-c2ncccn2)nnc1N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 2-[4-ethyl-5-(4-methylsulfonylpiperazin-1-yl)-1,2,4-triazol-3-yl]pyrimidine?
The InChIKey is IVRRVKLXINMZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N7O2S/c1-3-20-12(11-14-5-4-6-15-11)16-17-13(20)18-7-9-19(10-8-18)23(2,21)22/h4-6H,3,7-10H2,1-2H3.
What are the key properties of 2-[4-ethyl-5-(4-methylsulfonylpiperazin-1-yl)-1,2,4-triazol-3-yl]pyrimidine?
2-[4-ethyl-5-(4-methylsulfonylpiperazin-1-yl)-1,2,4-triazol-3-yl]pyrimidine has a molecular weight of 337.41 g/mol, XLogP of -0.16, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethyl-5-(4-methylsulfonylpiperazin-1-yl)-1,2,4-triazol-3-yl]pyrimidine is sourced from PubChem (CID 138010477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).