4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylbutan-1-amine

C10H20N4S — CID 104604049

IUPAC4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylbutan-1-amine
SMILESCC(C)NCCCCSc1ncnn1C
InChIInChI=1S/C10H20N4S/c1-9(2)11-6-4-5-7-15-10-12-8-13-14(10)3/h8-9,11H,4-7H2,1-3H3
InChIKeyUTJJSNCXIOWULH-UHFFFAOYSA-N
MW228.36 g/mol
LogP1.69
Rot. Bonds7

About 4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylbutan-1-amine

4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylbutan-1-amine (PubChem CID 104604049) has the molecular formula C10H20N4S and a molecular weight of 228.36 g/mol. Its IUPAC name is 4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylbutan-1-amine.

Molecular Properties

Compound Name4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylbutan-1-amine
PubChem CID104604049
Molecular FormulaC10H20N4S
Molecular Weight228.36 g/mol
Exact Mass228.14
IUPAC Name4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylbutan-1-amine
SMILESCC(C)NCCCCSc1ncnn1C
InChIInChI=1S/C10H20N4S/c1-9(2)11-6-4-5-7-15-10-12-8-13-14(10)3/h8-9,11H,4-7H2,1-3H3
InChIKeyUTJJSNCXIOWULH-UHFFFAOYSA-N
XLogP1.69
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(3-bromopropylsulfanyl)-1-methyl-1,2,4-triazole
CID 104602646
5-(5-chloropentylsulfanyl)-1-methyl-1,2,4-triazole
CID 104602624
5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-2-amine
CID 104604503
3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol
CID 104588098
N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]hexan-1-amine
CID 104604121
2-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)pentanenitrile
CID 104603725
3-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentane-1-thiol
CID 104604845
N-[2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]cyclopropanamine
CID 104603601
1-amino-2-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexan-2-ol
CID 104604840
2-methyl-2-(methylamino)-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-ol
CID 104604816
4-(4-methylpyrimidin-2-yl)sulfanyl-N-propan-2-ylbutan-1-amine
CID 62581708
methyl 2-amino-2-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexanoate
CID 104603903

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylbutan-1-amine?
The IUPAC name of 4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylbutan-1-amine (CID 104604049) is 4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylbutan-1-amine.
What is the SMILES notation for 4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylbutan-1-amine?
The canonical SMILES for 4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylbutan-1-amine is CC(C)NCCCCSc1ncnn1C.
What is the InChIKey of 4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylbutan-1-amine?
The InChIKey is UTJJSNCXIOWULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N4S/c1-9(2)11-6-4-5-7-15-10-12-8-13-14(10)3/h8-9,11H,4-7H2,1-3H3.
What are the key properties of 4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylbutan-1-amine?
4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylbutan-1-amine has a molecular weight of 228.36 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylbutan-1-amine is sourced from PubChem (CID 104604049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).