1-piperazin-1-yl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol

C9H17N5OS — CID 65449465

IUPAC1-piperazin-1-yl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol
SMILESOC(CSc1ncn[nH]1)CN1CCNCC1
InChIInChI=1S/C9H17N5OS/c15-8(5-14-3-1-10-2-4-14)6-16-9-11-7-12-13-9/h7-8,10,15H,1-6H2,(H,11,12,13)
InChIKeyGMXJFKZIDPBTKV-UHFFFAOYSA-N
MW243.34 g/mol
LogP-0.84
Rot. Bonds5

About 1-piperazin-1-yl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol

1-piperazin-1-yl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol (PubChem CID 65449465) has the molecular formula C9H17N5OS and a molecular weight of 243.34 g/mol. Its IUPAC name is 1-piperazin-1-yl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol.

Molecular Properties

Compound Name1-piperazin-1-yl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol
PubChem CID65449465
Molecular FormulaC9H17N5OS
Molecular Weight243.34 g/mol
Exact Mass243.12
IUPAC Name1-piperazin-1-yl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol
SMILESOC(CSc1ncn[nH]1)CN1CCNCC1
InChIInChI=1S/C9H17N5OS/c15-8(5-14-3-1-10-2-4-14)6-16-9-11-7-12-13-9/h7-8,10,15H,1-6H2,(H,11,12,13)
InChIKeyGMXJFKZIDPBTKV-UHFFFAOYSA-N
XLogP-0.84
TPSA77.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.34
LogP ≤ 5-0.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-piperazin-1-yl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol?
The IUPAC name of 1-piperazin-1-yl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol (CID 65449465) is 1-piperazin-1-yl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol.
What is the SMILES notation for 1-piperazin-1-yl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol?
The canonical SMILES for 1-piperazin-1-yl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol is OC(CSc1ncn[nH]1)CN1CCNCC1.
What is the InChIKey of 1-piperazin-1-yl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol?
The InChIKey is GMXJFKZIDPBTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N5OS/c15-8(5-14-3-1-10-2-4-14)6-16-9-11-7-12-13-9/h7-8,10,15H,1-6H2,(H,11,12,13).
What are the key properties of 1-piperazin-1-yl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol?
1-piperazin-1-yl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol has a molecular weight of 243.34 g/mol, XLogP of -0.84, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperazin-1-yl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol is sourced from PubChem (CID 65449465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).