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

C9H18N4OS — CID 64806536

IUPAC2-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutan-1-ol
SMILESCc1nnc(SCCC(C)(N)CO)n1C
InChIInChI=1S/C9H18N4OS/c1-7-11-12-8(13(7)3)15-5-4-9(2,10)6-14/h14H,4-6,10H2,1-3H3
InChIKeyMHKPPLVYTXBNHJ-UHFFFAOYSA-N
MW230.34 g/mol
LogP0.32
Rot. Bonds5

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

2-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutan-1-ol (PubChem CID 64806536) has the molecular formula C9H18N4OS and a molecular weight of 230.34 g/mol. Its IUPAC name is 2-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutan-1-ol.

Molecular Properties

Compound Name2-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutan-1-ol
PubChem CID64806536
Molecular FormulaC9H18N4OS
Molecular Weight230.34 g/mol
Exact Mass230.12
IUPAC Name2-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutan-1-ol
SMILESCc1nnc(SCCC(C)(N)CO)n1C
InChIInChI=1S/C9H18N4OS/c1-7-11-12-8(13(7)3)15-5-4-9(2,10)6-14/h14H,4-6,10H2,1-3H3
InChIKeyMHKPPLVYTXBNHJ-UHFFFAOYSA-N
XLogP0.32
TPSA76.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.34
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(ethylamino)-2-methylbutan-1-ol
CID 64806963
6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)hexan-1-ol
CID 64806328
2-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylbutan-1-ol
CID 116695606
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol
CID 60626166
5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylpentan-1-amine
CID 65255504
1-amino-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropan-2-ol
CID 64814233
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxypropanimidamide
CID 76999861
1-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-ol
CID 64814234
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanimidamide
CID 63539459
5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-ethyl-2-(propylamino)pentan-1-ol
CID 106810829
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)butanenitrile
CID 63465082
2-amino-2-methyl-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutan-1-ol
CID 65041115

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutan-1-ol?
The IUPAC name of 2-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutan-1-ol (CID 64806536) is 2-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutan-1-ol.
What is the SMILES notation for 2-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutan-1-ol?
The canonical SMILES for 2-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutan-1-ol is Cc1nnc(SCCC(C)(N)CO)n1C.
What is the InChIKey of 2-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutan-1-ol?
The InChIKey is MHKPPLVYTXBNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4OS/c1-7-11-12-8(13(7)3)15-5-4-9(2,10)6-14/h14H,4-6,10H2,1-3H3.
What are the key properties of 2-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutan-1-ol?
2-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutan-1-ol has a molecular weight of 230.34 g/mol, XLogP of 0.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylbutan-1-ol is sourced from PubChem (CID 64806536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).