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

C9H18N4OS — CID 43166380

IUPAC1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-(propylamino)propan-2-ol
SMILESCCCNCC(O)CSc1nncn1C
InChIInChI=1S/C9H18N4OS/c1-3-4-10-5-8(14)6-15-9-12-11-7-13(9)2/h7-8,10,14H,3-6H2,1-2H3
InChIKeyKHJBMFWOCLKPJE-UHFFFAOYSA-N
MW230.34 g/mol
LogP0.27
Rot. Bonds7

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

1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-(propylamino)propan-2-ol (PubChem CID 43166380) has the molecular formula C9H18N4OS and a molecular weight of 230.34 g/mol. Its IUPAC name is 1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-(propylamino)propan-2-ol.

Molecular Properties

Compound Name1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-(propylamino)propan-2-ol
PubChem CID43166380
Molecular FormulaC9H18N4OS
Molecular Weight230.34 g/mol
Exact Mass230.12
IUPAC Name1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-(propylamino)propan-2-ol
SMILESCCCNCC(O)CSc1nncn1C
InChIInChI=1S/C9H18N4OS/c1-3-4-10-5-8(14)6-15-9-12-11-7-13(9)2/h7-8,10,14H,3-6H2,1-2H3
InChIKeyKHJBMFWOCLKPJE-UHFFFAOYSA-N
XLogP0.27
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.34
LogP ≤ 50.27
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-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-(propylamino)propan-2-ol?
The IUPAC name of 1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-(propylamino)propan-2-ol (CID 43166380) is 1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-(propylamino)propan-2-ol.
What is the SMILES notation for 1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-(propylamino)propan-2-ol?
The canonical SMILES for 1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-(propylamino)propan-2-ol is CCCNCC(O)CSc1nncn1C.
What is the InChIKey of 1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-(propylamino)propan-2-ol?
The InChIKey is KHJBMFWOCLKPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4OS/c1-3-4-10-5-8(14)6-15-9-12-11-7-13(9)2/h7-8,10,14H,3-6H2,1-2H3.
What are the key properties of 1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-(propylamino)propan-2-ol?
1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-(propylamino)propan-2-ol has a molecular weight of 230.34 g/mol, XLogP of 0.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-(propylamino)propan-2-ol is sourced from PubChem (CID 43166380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).