[1-[(2S)-3-cyclopentyl-1-[(5-methylpyrazin-2-yl)amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]methanesulfinate

C16H21N6O3S- — CID 174624118

IUPAC[1-[(2S)-3-cyclopentyl-1-[(5-methylpyrazin-2-yl)amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]methanesulfinate
SMILESCc1cnc(NC(=O)[C@H](CC2CCCC2)n2cnc(CS(=O)[O-])n2)cn1
InChIInChI=1S/C16H22N6O3S/c1-11-7-18-14(8-17-11)20-16(23)13(6-12-4-2-3-5-12)22-10-19-15(21-22)9-26(24)25/h7-8,10,12-13H,2-6,9H2,1H3,(H,24,25)(H,18,20,23)/p-1/t13-/m0/s1
InChIKeyZECUXCFHCIIVQL-ZDUSSCGKSA-M
MW377.45 g/mol
LogP1.52
Rot. Bonds7

About [1-[(2S)-3-cyclopentyl-1-[(5-methylpyrazin-2-yl)amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]methanesulfinate

[1-[(2S)-3-cyclopentyl-1-[(5-methylpyrazin-2-yl)amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]methanesulfinate (PubChem CID 174624118) has the molecular formula C16H21N6O3S- and a molecular weight of 377.45 g/mol. Its IUPAC name is [1-[(2S)-3-cyclopentyl-1-[(5-methylpyrazin-2-yl)amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]methanesulfinate.

Molecular Properties

Compound Name[1-[(2S)-3-cyclopentyl-1-[(5-methylpyrazin-2-yl)amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]methanesulfinate
PubChem CID174624118
Molecular FormulaC16H21N6O3S-
Molecular Weight377.45 g/mol
Exact Mass377.14
IUPAC Name[1-[(2S)-3-cyclopentyl-1-[(5-methylpyrazin-2-yl)amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]methanesulfinate
SMILESCc1cnc(NC(=O)[C@H](CC2CCCC2)n2cnc(CS(=O)[O-])n2)cn1
InChIInChI=1S/C16H22N6O3S/c1-11-7-18-14(8-17-11)20-16(23)13(6-12-4-2-3-5-12)22-10-19-15(21-22)9-26(24)25/h7-8,10,12-13H,2-6,9H2,1H3,(H,24,25)(H,18,20,23)/p-1/t13-/m0/s1
InChIKeyZECUXCFHCIIVQL-ZDUSSCGKSA-M
XLogP1.52
TPSA125.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(2S)-3-cyclopentyl-1-[(5-methylpyrazin-2-yl)amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]methanesulfinate?
The IUPAC name of [1-[(2S)-3-cyclopentyl-1-[(5-methylpyrazin-2-yl)amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]methanesulfinate (CID 174624118) is [1-[(2S)-3-cyclopentyl-1-[(5-methylpyrazin-2-yl)amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]methanesulfinate.
What is the SMILES notation for [1-[(2S)-3-cyclopentyl-1-[(5-methylpyrazin-2-yl)amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]methanesulfinate?
The canonical SMILES for [1-[(2S)-3-cyclopentyl-1-[(5-methylpyrazin-2-yl)amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]methanesulfinate is Cc1cnc(NC(=O)[C@H](CC2CCCC2)n2cnc(CS(=O)[O-])n2)cn1.
What is the InChIKey of [1-[(2S)-3-cyclopentyl-1-[(5-methylpyrazin-2-yl)amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]methanesulfinate?
The InChIKey is ZECUXCFHCIIVQL-ZDUSSCGKSA-M. The full InChI is InChI=1S/C16H22N6O3S/c1-11-7-18-14(8-17-11)20-16(23)13(6-12-4-2-3-5-12)22-10-19-15(21-22)9-26(24)25/h7-8,10,12-13H,2-6,9H2,1H3,(H,24,25)(H,18,20,23)/p-1/t13-/m0/s1.
What are the key properties of [1-[(2S)-3-cyclopentyl-1-[(5-methylpyrazin-2-yl)amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]methanesulfinate?
[1-[(2S)-3-cyclopentyl-1-[(5-methylpyrazin-2-yl)amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]methanesulfinate has a molecular weight of 377.45 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2S)-3-cyclopentyl-1-[(5-methylpyrazin-2-yl)amino]-1-oxopropan-2-yl]-1,2,4-triazol-3-yl]methanesulfinate is sourced from PubChem (CID 174624118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).