5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-2-amine

C8H16N4S — CID 104604503

IUPAC5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-2-amine
SMILESCC(N)CCCSc1ncnn1C
InChIInChI=1S/C8H16N4S/c1-7(9)4-3-5-13-8-10-6-11-12(8)2/h6-7H,3-5,9H2,1-2H3
InChIKeyWDVRZBDEWGCPFO-UHFFFAOYSA-N
MW200.31 g/mol
LogP1.03
Rot. Bonds5

About 5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-2-amine

5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-2-amine (PubChem CID 104604503) has the molecular formula C8H16N4S and a molecular weight of 200.31 g/mol. Its IUPAC name is 5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-2-amine.

Molecular Properties

Compound Name5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-2-amine
PubChem CID104604503
Molecular FormulaC8H16N4S
Molecular Weight200.31 g/mol
Exact Mass200.11
IUPAC Name5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-2-amine
SMILESCC(N)CCCSc1ncnn1C
InChIInChI=1S/C8H16N4S/c1-7(9)4-3-5-13-8-10-6-11-12(8)2/h6-7H,3-5,9H2,1-2H3
InChIKeyWDVRZBDEWGCPFO-UHFFFAOYSA-N
XLogP1.03
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 51.03
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

2-amino-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-ol
CID 104604791
5-(3-bromopropylsulfanyl)-1-methyl-1,2,4-triazole
CID 104602646
3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol
CID 104588098
4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylbutan-1-amine
CID 104604049
5-(5-chloropentylsulfanyl)-1-methyl-1,2,4-triazole
CID 104602624
3-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentane-1-thiol
CID 104604845
5-(3,3-diethoxypropylsulfanyl)-1-methyl-1,2,4-triazole
CID 104603526
1-amino-2-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexan-2-ol
CID 104604840
2-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)pentanenitrile
CID 104603725
3-(aminomethyl)-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexan-3-ol
CID 106811670
5-(2,2-difluoroethylsulfanyl)-1-methyl-1,2,4-triazole
CID 131176601
methyl 2-(methylamino)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butanoate
CID 104603816

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-2-amine?
The IUPAC name of 5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-2-amine (CID 104604503) is 5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-2-amine.
What is the SMILES notation for 5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-2-amine?
The canonical SMILES for 5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-2-amine is CC(N)CCCSc1ncnn1C.
What is the InChIKey of 5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-2-amine?
The InChIKey is WDVRZBDEWGCPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4S/c1-7(9)4-3-5-13-8-10-6-11-12(8)2/h6-7H,3-5,9H2,1-2H3.
What are the key properties of 5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-2-amine?
5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-2-amine has a molecular weight of 200.31 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-2-amine is sourced from PubChem (CID 104604503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).