1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(propan-2-ylamino)propan-2-ol

C10H20N4OS — CID 63537620

IUPAC1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(propan-2-ylamino)propan-2-ol
SMILESCc1nnc(SCC(O)CNC(C)C)n1C
InChIInChI=1S/C10H20N4OS/c1-7(2)11-5-9(15)6-16-10-13-12-8(3)14(10)4/h7,9,11,15H,5-6H2,1-4H3
InChIKeyFMKJPRBSJFITSR-UHFFFAOYSA-N
MW244.36 g/mol
LogP0.57
Rot. Bonds6

About 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(propan-2-ylamino)propan-2-ol

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(propan-2-ylamino)propan-2-ol (PubChem CID 63537620) has the molecular formula C10H20N4OS and a molecular weight of 244.36 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(propan-2-ylamino)propan-2-ol
PubChem CID63537620
Molecular FormulaC10H20N4OS
Molecular Weight244.36 g/mol
Exact Mass244.14
IUPAC Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(propan-2-ylamino)propan-2-ol
SMILESCc1nnc(SCC(O)CNC(C)C)n1C
InChIInChI=1S/C10H20N4OS/c1-7(2)11-5-9(15)6-16-10-13-12-8(3)14(10)4/h7,9,11,15H,5-6H2,1-4H3
InChIKeyFMKJPRBSJFITSR-UHFFFAOYSA-N
XLogP0.57
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(propan-2-ylamino)propan-2-ol (CID 63537620) is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(propan-2-ylamino)propan-2-ol is Cc1nnc(SCC(O)CNC(C)C)n1C.
What is the InChIKey of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is FMKJPRBSJFITSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N4OS/c1-7(2)11-5-9(15)6-16-10-13-12-8(3)14(10)4/h7,9,11,15H,5-6H2,1-4H3.
What are the key properties of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(propan-2-ylamino)propan-2-ol?
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 244.36 g/mol, XLogP of 0.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 63537620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).