6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-2-amine

C8H16N4S — CID 64621223

IUPAC6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-2-amine
SMILESCC(N)CCCCSc1ncn[nH]1
InChIInChI=1S/C8H16N4S/c1-7(9)4-2-3-5-13-8-10-6-11-12-8/h6-7H,2-5,9H2,1H3,(H,10,11,12)
InChIKeyHAUKKDILVUMCFL-UHFFFAOYSA-N
MW200.31 g/mol
LogP1.41
Rot. Bonds6

About 6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-2-amine

6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-2-amine (PubChem CID 64621223) has the molecular formula C8H16N4S and a molecular weight of 200.31 g/mol. Its IUPAC name is 6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-2-amine.

Molecular Properties

Compound Name6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-2-amine
PubChem CID64621223
Molecular FormulaC8H16N4S
Molecular Weight200.31 g/mol
Exact Mass200.11
IUPAC Name6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-2-amine
SMILESCC(N)CCCCSc1ncn[nH]1
InChIInChI=1S/C8H16N4S/c1-7(9)4-2-3-5-13-8-10-6-11-12-8/h6-7H,2-5,9H2,1H3,(H,10,11,12)
InChIKeyHAUKKDILVUMCFL-UHFFFAOYSA-N
XLogP1.41
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(9-bromononylsulfanyl)-1H-1,2,4-triazole
CID 105343439
N-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-3-amine
CID 106808214
N-ethyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-3-amine
CID 106808211
ethyl 2-(propan-2-ylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanoate
CID 63033589
1-amino-2-methyl-6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-2-ol
CID 64814027
methyl 2-(propan-2-ylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanoate
CID 63033761
4-(1H-1,2,4-triazol-5-ylsulfanyl)pentan-2-amine
CID 64704632
(2S)-1-(1H-1,2,4-triazol-5-ylsulfanyl)propan-2-ol
CID 106933255
1H-1,2,4-triazol-5-ylsulfanylmethanamine
CID 67903702
6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-3-one
CID 104623456
5-(methoxymethylsulfanyl)-1H-1,2,4-triazole
CID 21177764
6-(4,6-dimethylpyrimidin-2-yl)sulfanylhexan-2-amine
CID 64633700

Frequently Asked Questions

What is the IUPAC name of 6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-2-amine?
The IUPAC name of 6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-2-amine (CID 64621223) is 6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-2-amine.
What is the SMILES notation for 6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-2-amine?
The canonical SMILES for 6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-2-amine is CC(N)CCCCSc1ncn[nH]1.
What is the InChIKey of 6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-2-amine?
The InChIKey is HAUKKDILVUMCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4S/c1-7(9)4-2-3-5-13-8-10-6-11-12-8/h6-7H,2-5,9H2,1H3,(H,10,11,12).
What are the key properties of 6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-2-amine?
6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-2-amine has a molecular weight of 200.31 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1H-1,2,4-triazol-5-ylsulfanyl)hexan-2-amine is sourced from PubChem (CID 64621223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).