(3R,4S)-4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrrolidin-3-ol

C12H15N5OS — CID 90059753

IUPAC(3R,4S)-4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrrolidin-3-ol
SMILESO[C@H]1CNC[C@@H]1CSc1n[nH]c(-c2ccncc2)n1
InChIInChI=1S/C12H15N5OS/c18-10-6-14-5-9(10)7-19-12-15-11(16-17-12)8-1-3-13-4-2-8/h1-4,9-10,14,18H,5-7H2,(H,15,16,17)/t9-,10+/m1/s1
InChIKeyPWCUKCCHVNQJFK-ZJUUUORDSA-N
MW277.35 g/mol
LogP0.54
Rot. Bonds4

About (3R,4S)-4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrrolidin-3-ol

(3R,4S)-4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrrolidin-3-ol (PubChem CID 90059753) has the molecular formula C12H15N5OS and a molecular weight of 277.35 g/mol. Its IUPAC name is (3R,4S)-4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4S)-4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrrolidin-3-ol
PubChem CID90059753
Molecular FormulaC12H15N5OS
Molecular Weight277.35 g/mol
Exact Mass277.10
IUPAC Name(3R,4S)-4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrrolidin-3-ol
SMILESO[C@H]1CNC[C@@H]1CSc1n[nH]c(-c2ccncc2)n1
InChIInChI=1S/C12H15N5OS/c18-10-6-14-5-9(10)7-19-12-15-11(16-17-12)8-1-3-13-4-2-8/h1-4,9-10,14,18H,5-7H2,(H,15,16,17)/t9-,10+/m1/s1
InChIKeyPWCUKCCHVNQJFK-ZJUUUORDSA-N
XLogP0.54
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrrolidin-3-ol?
The IUPAC name of (3R,4S)-4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrrolidin-3-ol (CID 90059753) is (3R,4S)-4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,4S)-4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrrolidin-3-ol?
The canonical SMILES for (3R,4S)-4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrrolidin-3-ol is O[C@H]1CNC[C@@H]1CSc1n[nH]c(-c2ccncc2)n1.
What is the InChIKey of (3R,4S)-4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrrolidin-3-ol?
The InChIKey is PWCUKCCHVNQJFK-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H15N5OS/c18-10-6-14-5-9(10)7-19-12-15-11(16-17-12)8-1-3-13-4-2-8/h1-4,9-10,14,18H,5-7H2,(H,15,16,17)/t9-,10+/m1/s1.
What are the key properties of (3R,4S)-4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrrolidin-3-ol?
(3R,4S)-4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrrolidin-3-ol has a molecular weight of 277.35 g/mol, XLogP of 0.54, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]pyrrolidin-3-ol is sourced from PubChem (CID 90059753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).