3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]heptan-4-amine

C11H22N4S — CID 64626434

IUPAC3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]heptan-4-amine
SMILESCCCC(N)C(CC)Sc1nnc(C)n1C
InChIInChI=1S/C11H22N4S/c1-5-7-9(12)10(6-2)16-11-14-13-8(3)15(11)4/h9-10H,5-7,12H2,1-4H3
InChIKeyIWDFNOVTQQJTDH-UHFFFAOYSA-N
MW242.39 g/mol
LogP2.12
Rot. Bonds6

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

3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]heptan-4-amine (PubChem CID 64626434) has the molecular formula C11H22N4S and a molecular weight of 242.39 g/mol. Its IUPAC name is 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]heptan-4-amine.

Molecular Properties

Compound Name3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]heptan-4-amine
PubChem CID64626434
Molecular FormulaC11H22N4S
Molecular Weight242.39 g/mol
Exact Mass242.16
IUPAC Name3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]heptan-4-amine
SMILESCCCC(N)C(CC)Sc1nnc(C)n1C
InChIInChI=1S/C11H22N4S/c1-5-7-9(12)10(6-2)16-11-14-13-8(3)15(11)4/h9-10H,5-7,12H2,1-4H3
InChIKeyIWDFNOVTQQJTDH-UHFFFAOYSA-N
XLogP2.12
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]heptan-4-amine?
The IUPAC name of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]heptan-4-amine (CID 64626434) is 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]heptan-4-amine.
What is the SMILES notation for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]heptan-4-amine?
The canonical SMILES for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]heptan-4-amine is CCCC(N)C(CC)Sc1nnc(C)n1C.
What is the InChIKey of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]heptan-4-amine?
The InChIKey is IWDFNOVTQQJTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4S/c1-5-7-9(12)10(6-2)16-11-14-13-8(3)15(11)4/h9-10H,5-7,12H2,1-4H3.
What are the key properties of 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]heptan-4-amine?
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]heptan-4-amine has a molecular weight of 242.39 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]heptan-4-amine is sourced from PubChem (CID 64626434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).