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

C9H18N4O2S — CID 114370485

IUPAC3-amino-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-methoxybutan-1-ol
SMILESCOCC(N)C(CO)Sc1nnc(C)n1C
InChIInChI=1S/C9H18N4O2S/c1-6-11-12-9(13(6)2)16-8(4-14)7(10)5-15-3/h7-8,14H,4-5,10H2,1-3H3
InChIKeyOVVNTZMNRVLPAP-UHFFFAOYSA-N
MW246.34 g/mol
LogP-0.45
Rot. Bonds6

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

3-amino-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-methoxybutan-1-ol (PubChem CID 114370485) has the molecular formula C9H18N4O2S and a molecular weight of 246.34 g/mol. Its IUPAC name is 3-amino-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-methoxybutan-1-ol.

Molecular Properties

Compound Name3-amino-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-methoxybutan-1-ol
PubChem CID114370485
Molecular FormulaC9H18N4O2S
Molecular Weight246.34 g/mol
Exact Mass246.12
IUPAC Name3-amino-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-methoxybutan-1-ol
SMILESCOCC(N)C(CO)Sc1nnc(C)n1C
InChIInChI=1S/C9H18N4O2S/c1-6-11-12-9(13(6)2)16-8(4-14)7(10)5-15-3/h7-8,14H,4-5,10H2,1-3H3
InChIKeyOVVNTZMNRVLPAP-UHFFFAOYSA-N
XLogP-0.45
TPSA86.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-amino-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-methoxybutan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-methoxybutan-1-ol?
The IUPAC name of 3-amino-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-methoxybutan-1-ol (CID 114370485) is 3-amino-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-methoxybutan-1-ol.
What is the SMILES notation for 3-amino-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-methoxybutan-1-ol?
The canonical SMILES for 3-amino-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-methoxybutan-1-ol is COCC(N)C(CO)Sc1nnc(C)n1C.
What is the InChIKey of 3-amino-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-methoxybutan-1-ol?
The InChIKey is OVVNTZMNRVLPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O2S/c1-6-11-12-9(13(6)2)16-8(4-14)7(10)5-15-3/h7-8,14H,4-5,10H2,1-3H3.
What are the key properties of 3-amino-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-methoxybutan-1-ol?
3-amino-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-methoxybutan-1-ol has a molecular weight of 246.34 g/mol, XLogP of -0.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-4-methoxybutan-1-ol is sourced from PubChem (CID 114370485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).