[3-[4-(1-methylsulfonylcyclopropyl)phenyl]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone

C20H25N5O3S — CID 175975271

IUPAC[3-[4-(1-methylsulfonylcyclopropyl)phenyl]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
SMILESCS(=O)(=O)C1(c2ccc(C3CN(C(=O)N4CC[C@H](c5ncn[nH]5)C4)C3)cc2)CC1
InChIInChI=1S/C20H25N5O3S/c1-29(27,28)20(7-8-20)17-4-2-14(3-5-17)16-11-25(12-16)19(26)24-9-6-15(10-24)18-21-13-22-23-18/h2-5,13,15-16H,6-12H2,1H3,(H,21,22,23)/t15-/m0/s1
InChIKeyUGDLVHQCDGKYPC-HNNXBMFYSA-N
MW415.52 g/mol
LogP1.85
Rot. Bonds4

About [3-[4-(1-methylsulfonylcyclopropyl)phenyl]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone

[3-[4-(1-methylsulfonylcyclopropyl)phenyl]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone (PubChem CID 175975271) has the molecular formula C20H25N5O3S and a molecular weight of 415.52 g/mol. Its IUPAC name is [3-[4-(1-methylsulfonylcyclopropyl)phenyl]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-[4-(1-methylsulfonylcyclopropyl)phenyl]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
PubChem CID175975271
Molecular FormulaC20H25N5O3S
Molecular Weight415.52 g/mol
Exact Mass415.17
IUPAC Name[3-[4-(1-methylsulfonylcyclopropyl)phenyl]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
SMILESCS(=O)(=O)C1(c2ccc(C3CN(C(=O)N4CC[C@H](c5ncn[nH]5)C4)C3)cc2)CC1
InChIInChI=1S/C20H25N5O3S/c1-29(27,28)20(7-8-20)17-4-2-14(3-5-17)16-11-25(12-16)19(26)24-9-6-15(10-24)18-21-13-22-23-18/h2-5,13,15-16H,6-12H2,1H3,(H,21,22,23)/t15-/m0/s1
InChIKeyUGDLVHQCDGKYPC-HNNXBMFYSA-N
XLogP1.85
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(1-methylsulfonylcyclopropyl)phenyl]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [3-[4-(1-methylsulfonylcyclopropyl)phenyl]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone (CID 175975271) is [3-[4-(1-methylsulfonylcyclopropyl)phenyl]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-[4-(1-methylsulfonylcyclopropyl)phenyl]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-[4-(1-methylsulfonylcyclopropyl)phenyl]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone is CS(=O)(=O)C1(c2ccc(C3CN(C(=O)N4CC[C@H](c5ncn[nH]5)C4)C3)cc2)CC1.
What is the InChIKey of [3-[4-(1-methylsulfonylcyclopropyl)phenyl]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The InChIKey is UGDLVHQCDGKYPC-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H25N5O3S/c1-29(27,28)20(7-8-20)17-4-2-14(3-5-17)16-11-25(12-16)19(26)24-9-6-15(10-24)18-21-13-22-23-18/h2-5,13,15-16H,6-12H2,1H3,(H,21,22,23)/t15-/m0/s1.
What are the key properties of [3-[4-(1-methylsulfonylcyclopropyl)phenyl]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
[3-[4-(1-methylsulfonylcyclopropyl)phenyl]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone has a molecular weight of 415.52 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(1-methylsulfonylcyclopropyl)phenyl]azetidin-1-yl]-[(3S)-3-(1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 175975271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).