N-ethyl-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexan-2-amine

C11H22N4S — CID 64626528

IUPACN-ethyl-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexan-2-amine
SMILESCCNC(C)CCCCSc1n[nH]c(C)n1
InChIInChI=1S/C11H22N4S/c1-4-12-9(2)7-5-6-8-16-11-13-10(3)14-15-11/h9,12H,4-8H2,1-3H3,(H,13,14,15)
InChIKeyYZUWJNRKYMPDKB-UHFFFAOYSA-N
MW242.39 g/mol
LogP2.37
Rot. Bonds8

About N-ethyl-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexan-2-amine

N-ethyl-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexan-2-amine (PubChem CID 64626528) has the molecular formula C11H22N4S and a molecular weight of 242.39 g/mol. Its IUPAC name is N-ethyl-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexan-2-amine.

Molecular Properties

Compound NameN-ethyl-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexan-2-amine
PubChem CID64626528
Molecular FormulaC11H22N4S
Molecular Weight242.39 g/mol
Exact Mass242.16
IUPAC NameN-ethyl-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexan-2-amine
SMILESCCNC(C)CCCCSc1n[nH]c(C)n1
InChIInChI=1S/C11H22N4S/c1-4-12-9(2)7-5-6-8-16-11-13-10(3)14-15-11/h9,12H,4-8H2,1-3H3,(H,13,14,15)
InChIKeyYZUWJNRKYMPDKB-UHFFFAOYSA-N
XLogP2.37
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 52.37
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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Frequently Asked Questions

What is the IUPAC name of N-ethyl-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexan-2-amine?
The IUPAC name of N-ethyl-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexan-2-amine (CID 64626528) is N-ethyl-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexan-2-amine.
What is the SMILES notation for N-ethyl-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexan-2-amine?
The canonical SMILES for N-ethyl-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexan-2-amine is CCNC(C)CCCCSc1n[nH]c(C)n1.
What is the InChIKey of N-ethyl-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexan-2-amine?
The InChIKey is YZUWJNRKYMPDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4S/c1-4-12-9(2)7-5-6-8-16-11-13-10(3)14-15-11/h9,12H,4-8H2,1-3H3,(H,13,14,15).
What are the key properties of N-ethyl-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexan-2-amine?
N-ethyl-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexan-2-amine has a molecular weight of 242.39 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]hexan-2-amine is sourced from PubChem (CID 64626528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).