3,3-dimethyl-4-sulfanyl-1-(1,2,4-triazol-1-yl)-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol

C11H18N6OS — CID 19870499

IUPAC3,3-dimethyl-4-sulfanyl-1-(1,2,4-triazol-1-yl)-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol
SMILESCC(C)(CS)C(O)(Cn1cncn1)Cn1cncn1
InChIInChI=1S/C11H18N6OS/c1-10(2,5-19)11(18,3-16-8-12-6-14-16)4-17-9-13-7-15-17/h6-9,18-19H,3-5H2,1-2H3
InChIKeyXXBMGCGYPQKZNE-UHFFFAOYSA-N
MW282.37 g/mol
LogP0.26
Rot. Bonds6

About 3,3-dimethyl-4-sulfanyl-1-(1,2,4-triazol-1-yl)-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol

3,3-dimethyl-4-sulfanyl-1-(1,2,4-triazol-1-yl)-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol (PubChem CID 19870499) has the molecular formula C11H18N6OS and a molecular weight of 282.37 g/mol. Its IUPAC name is 3,3-dimethyl-4-sulfanyl-1-(1,2,4-triazol-1-yl)-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol.

Molecular Properties

Compound Name3,3-dimethyl-4-sulfanyl-1-(1,2,4-triazol-1-yl)-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol
PubChem CID19870499
Molecular FormulaC11H18N6OS
Molecular Weight282.37 g/mol
Exact Mass282.13
IUPAC Name3,3-dimethyl-4-sulfanyl-1-(1,2,4-triazol-1-yl)-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol
SMILESCC(C)(CS)C(O)(Cn1cncn1)Cn1cncn1
InChIInChI=1S/C11H18N6OS/c1-10(2,5-19)11(18,3-16-8-12-6-14-16)4-17-9-13-7-15-17/h6-9,18-19H,3-5H2,1-2H3
InChIKeyXXBMGCGYPQKZNE-UHFFFAOYSA-N
XLogP0.26
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-methylsulfanyl-1-(1,2,4-triazol-1-yl)propan-2-ol
CID 163456117
2-(2,4-difluorophenyl)-3,3-dimethyl-4-sulfanyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 139619155
(3S)-1-(4-chlorophenyl)-2,2-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 70427162
1-(4-iodophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol
CID 58149518
1-(4-bromophenoxy)-3,3-dimethyl-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol
CID 66854163
1-(4-fluorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 12763631
(2S,3R)-2-(4-chlorophenyl)-3-(1,2,4-triazol-1-ylmethyl)heptane-2,3-diol
CID 3007709
1-(2-isocyano-2,3,3-trimethylbutyl)-1,2,4-triazole
CID 23574302
1-(4,4-dimethylpentyl)-1,2,4-triazole
CID 59119249
1-(4-chlorophenyl)-4,4,5-trimethyl-3-(1,2,4-triazol-1-ylmethyl)hexan-3-ol
CID 14328584
1-(2,4-dichlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol
CID 15917745
4-(1,2,4-triazol-1-ylmethyl)undec-1-en-4-ol
CID 67695211

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-sulfanyl-1-(1,2,4-triazol-1-yl)-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol?
The IUPAC name of 3,3-dimethyl-4-sulfanyl-1-(1,2,4-triazol-1-yl)-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol (CID 19870499) is 3,3-dimethyl-4-sulfanyl-1-(1,2,4-triazol-1-yl)-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol.
What is the SMILES notation for 3,3-dimethyl-4-sulfanyl-1-(1,2,4-triazol-1-yl)-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol?
The canonical SMILES for 3,3-dimethyl-4-sulfanyl-1-(1,2,4-triazol-1-yl)-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol is CC(C)(CS)C(O)(Cn1cncn1)Cn1cncn1.
What is the InChIKey of 3,3-dimethyl-4-sulfanyl-1-(1,2,4-triazol-1-yl)-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol?
The InChIKey is XXBMGCGYPQKZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6OS/c1-10(2,5-19)11(18,3-16-8-12-6-14-16)4-17-9-13-7-15-17/h6-9,18-19H,3-5H2,1-2H3.
What are the key properties of 3,3-dimethyl-4-sulfanyl-1-(1,2,4-triazol-1-yl)-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol?
3,3-dimethyl-4-sulfanyl-1-(1,2,4-triazol-1-yl)-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol has a molecular weight of 282.37 g/mol, XLogP of 0.26, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-sulfanyl-1-(1,2,4-triazol-1-yl)-2-(1,2,4-triazol-1-ylmethyl)butan-2-ol is sourced from PubChem (CID 19870499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).