N',N'-diethyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]ethane-1,2-diamine

C11H23N5S — CID 62580503

IUPACN',N'-diethyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]ethane-1,2-diamine
SMILESCCN(CC)CCNCCSc1n[nH]c(C)n1
InChIInChI=1S/C11H23N5S/c1-4-16(5-2)8-6-12-7-9-17-11-13-10(3)14-15-11/h12H,4-9H2,1-3H3,(H,13,14,15)
InChIKeyADXUXBGZUFTMCJ-UHFFFAOYSA-N
MW257.41 g/mol
LogP1.14
Rot. Bonds9

About N',N'-diethyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]ethane-1,2-diamine

N',N'-diethyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]ethane-1,2-diamine (PubChem CID 62580503) has the molecular formula C11H23N5S and a molecular weight of 257.41 g/mol. Its IUPAC name is N',N'-diethyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]ethane-1,2-diamine
PubChem CID62580503
Molecular FormulaC11H23N5S
Molecular Weight257.41 g/mol
Exact Mass257.17
IUPAC NameN',N'-diethyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]ethane-1,2-diamine
SMILESCCN(CC)CCNCCSc1n[nH]c(C)n1
InChIInChI=1S/C11H23N5S/c1-4-16(5-2)8-6-12-7-9-17-11-13-10(3)14-15-11/h12H,4-9H2,1-3H3,(H,13,14,15)
InChIKeyADXUXBGZUFTMCJ-UHFFFAOYSA-N
XLogP1.14
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.41
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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',N'-diethyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]ethane-1,2-diamine?
The IUPAC name of N',N'-diethyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]ethane-1,2-diamine (CID 62580503) is N',N'-diethyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]ethane-1,2-diamine.
What is the SMILES notation for N',N'-diethyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]ethane-1,2-diamine?
The canonical SMILES for N',N'-diethyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]ethane-1,2-diamine is CCN(CC)CCNCCSc1n[nH]c(C)n1.
What is the InChIKey of N',N'-diethyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]ethane-1,2-diamine?
The InChIKey is ADXUXBGZUFTMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N5S/c1-4-16(5-2)8-6-12-7-9-17-11-13-10(3)14-15-11/h12H,4-9H2,1-3H3,(H,13,14,15).
What are the key properties of N',N'-diethyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]ethane-1,2-diamine?
N',N'-diethyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]ethane-1,2-diamine has a molecular weight of 257.41 g/mol, XLogP of 1.14, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]ethane-1,2-diamine is sourced from PubChem (CID 62580503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).