1-[(3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]sulfonylpiperidine

C15H25N5O2S — CID 136584775

IUPAC1-[(3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]sulfonylpiperidine
SMILESCc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1
InChIInChI=1S/C15H25N5O2S/c1-11-16-15(18-17-11)14-10-20(9-13(14)12-5-6-12)23(21,22)19-7-3-2-4-8-19/h12-14H,2-10H2,1H3,(H,16,17,18)/t13-,14+/m0/s1
InChIKeyHTWQJUSXSZZPNR-UONOGXRCSA-N
MW339.47 g/mol
LogP1.27
Rot. Bonds4

About 1-[(3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]sulfonylpiperidine

1-[(3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]sulfonylpiperidine (PubChem CID 136584775) has the molecular formula C15H25N5O2S and a molecular weight of 339.47 g/mol. Its IUPAC name is 1-[(3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]sulfonylpiperidine.

Molecular Properties

Compound Name1-[(3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]sulfonylpiperidine
PubChem CID136584775
Molecular FormulaC15H25N5O2S
Molecular Weight339.47 g/mol
Exact Mass339.17
IUPAC Name1-[(3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]sulfonylpiperidine
SMILESCc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1
InChIInChI=1S/C15H25N5O2S/c1-11-16-15(18-17-11)14-10-20(9-13(14)12-5-6-12)23(21,22)19-7-3-2-4-8-19/h12-14H,2-10H2,1H3,(H,16,17,18)/t13-,14+/m0/s1
InChIKeyHTWQJUSXSZZPNR-UONOGXRCSA-N
XLogP1.27
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.47
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-1-carboxylate
CID 138055324
[(3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[2-(2-methylpropyl)pyrazol-3-yl]methanone
CID 146106121
4-[(3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]pyrimidine-2-carbonitrile
CID 136588982
5-methyl-3-(2-methylcyclopentyl)-1H-1,2,4-triazole
CID 107180025
1-[4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-nitrophenyl]sulfonylazepane
CID 133363811
3-methyl-1-[4-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-1-carbonyl]piperidin-1-yl]butan-1-one
CID 126445130
2-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]sulfonyl-5-(trifluoromethyl)pyridine
CID 167987064
5-(azepan-1-ylsulfonyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66211620
3,5-dimethyl-1-pyrrolidin-1-ylsulfonylpiperazine
CID 63872906
1-(4-methylpiperidin-1-yl)sulfonylazocane
CID 176961547
N,N-dimethyl-4-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidine-1-carbonyl]piperidine-1-carboxamide
CID 91828477
1-(4-piperidin-1-ylsulfonylpiperazin-1-yl)sulfonylazepane
CID 2238490

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]sulfonylpiperidine?
The IUPAC name of 1-[(3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]sulfonylpiperidine (CID 136584775) is 1-[(3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]sulfonylpiperidine.
What is the SMILES notation for 1-[(3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]sulfonylpiperidine?
The canonical SMILES for 1-[(3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]sulfonylpiperidine is Cc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1.
What is the InChIKey of 1-[(3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]sulfonylpiperidine?
The InChIKey is HTWQJUSXSZZPNR-UONOGXRCSA-N. The full InChI is InChI=1S/C15H25N5O2S/c1-11-16-15(18-17-11)14-10-20(9-13(14)12-5-6-12)23(21,22)19-7-3-2-4-8-19/h12-14H,2-10H2,1H3,(H,16,17,18)/t13-,14+/m0/s1.
What are the key properties of 1-[(3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]sulfonylpiperidine?
1-[(3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]sulfonylpiperidine has a molecular weight of 339.47 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]sulfonylpiperidine is sourced from PubChem (CID 136584775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).