2,2-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine

C9H18N4S — CID 65248710

IUPAC2,2-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine
SMILESCn1cnnc1SCCC(C)(C)CN
InChIInChI=1S/C9H18N4S/c1-9(2,6-10)4-5-14-8-12-11-7-13(8)3/h7H,4-6,10H2,1-3H3
InChIKeyJVCLUQFDMWINLG-UHFFFAOYSA-N
MW214.34 g/mol
LogP1.28
Rot. Bonds5

About 2,2-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine

2,2-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine (PubChem CID 65248710) has the molecular formula C9H18N4S and a molecular weight of 214.34 g/mol. Its IUPAC name is 2,2-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine.

Molecular Properties

Compound Name2,2-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine
PubChem CID65248710
Molecular FormulaC9H18N4S
Molecular Weight214.34 g/mol
Exact Mass214.13
IUPAC Name2,2-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine
SMILESCn1cnnc1SCCC(C)(C)CN
InChIInChI=1S/C9H18N4S/c1-9(2,6-10)4-5-14-8-12-11-7-13(8)3/h7H,4-6,10H2,1-3H3
InChIKeyJVCLUQFDMWINLG-UHFFFAOYSA-N
XLogP1.28
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.34
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine?
The IUPAC name of 2,2-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine (CID 65248710) is 2,2-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine.
What is the SMILES notation for 2,2-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine?
The canonical SMILES for 2,2-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine is Cn1cnnc1SCCC(C)(C)CN.
What is the InChIKey of 2,2-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine?
The InChIKey is JVCLUQFDMWINLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4S/c1-9(2,6-10)4-5-14-8-12-11-7-13(8)3/h7H,4-6,10H2,1-3H3.
What are the key properties of 2,2-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine?
2,2-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine has a molecular weight of 214.34 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-amine is sourced from PubChem (CID 65248710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).