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

C10H20N4OS — CID 63537621

IUPAC1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(propylamino)propan-2-ol
SMILESCCCNCC(O)CSc1nnc(C)n1C
InChIInChI=1S/C10H20N4OS/c1-4-5-11-6-9(15)7-16-10-13-12-8(2)14(10)3/h9,11,15H,4-7H2,1-3H3
InChIKeyHRKAQNNPLZBRSD-UHFFFAOYSA-N
MW244.36 g/mol
LogP0.58
Rot. Bonds7

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

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(propylamino)propan-2-ol (PubChem CID 63537621) 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-(propylamino)propan-2-ol.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(propylamino)propan-2-ol
PubChem CID63537621
Molecular FormulaC10H20N4OS
Molecular Weight244.36 g/mol
Exact Mass244.14
IUPAC Name1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(propylamino)propan-2-ol
SMILESCCCNCC(O)CSc1nnc(C)n1C
InChIInChI=1S/C10H20N4OS/c1-4-5-11-6-9(15)7-16-10-13-12-8(2)14(10)3/h9,11,15H,4-7H2,1-3H3
InChIKeyHRKAQNNPLZBRSD-UHFFFAOYSA-N
XLogP0.58
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-(propylamino)propan-2-ol?
The IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(propylamino)propan-2-ol (CID 63537621) is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(propylamino)propan-2-ol.
What is the SMILES notation for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(propylamino)propan-2-ol?
The canonical SMILES for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(propylamino)propan-2-ol is CCCNCC(O)CSc1nnc(C)n1C.
What is the InChIKey of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(propylamino)propan-2-ol?
The InChIKey is HRKAQNNPLZBRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N4OS/c1-4-5-11-6-9(15)7-16-10-13-12-8(2)14(10)3/h9,11,15H,4-7H2,1-3H3.
What are the key properties of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(propylamino)propan-2-ol?
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-3-(propylamino)propan-2-ol has a molecular weight of 244.36 g/mol, XLogP of 0.58, 7 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-(propylamino)propan-2-ol is sourced from PubChem (CID 63537621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).