N-(cyclopentylmethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine

C11H20N4S — CID 62576213

IUPACN-(cyclopentylmethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
SMILESCn1cnnc1SCCNCC1CCCC1
InChIInChI=1S/C11H20N4S/c1-15-9-13-14-11(15)16-7-6-12-8-10-4-2-3-5-10/h9-10,12H,2-8H2,1H3
InChIKeyNQCIJTABIOJZFZ-UHFFFAOYSA-N
MW240.38 g/mol
LogP1.69
Rot. Bonds6

About N-(cyclopentylmethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine

N-(cyclopentylmethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine (PubChem CID 62576213) has the molecular formula C11H20N4S and a molecular weight of 240.38 g/mol. Its IUPAC name is N-(cyclopentylmethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine.

Molecular Properties

Compound NameN-(cyclopentylmethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
PubChem CID62576213
Molecular FormulaC11H20N4S
Molecular Weight240.38 g/mol
Exact Mass240.14
IUPAC NameN-(cyclopentylmethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
SMILESCn1cnnc1SCCNCC1CCCC1
InChIInChI=1S/C11H20N4S/c1-15-9-13-14-11(15)16-7-6-12-8-10-4-2-3-5-10/h9-10,12H,2-8H2,1H3
InChIKeyNQCIJTABIOJZFZ-UHFFFAOYSA-N
XLogP1.69
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.38
LogP ≤ 51.69
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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Frequently Asked Questions

What is the IUPAC name of N-(cyclopentylmethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
The IUPAC name of N-(cyclopentylmethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine (CID 62576213) is N-(cyclopentylmethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine.
What is the SMILES notation for N-(cyclopentylmethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
The canonical SMILES for N-(cyclopentylmethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine is Cn1cnnc1SCCNCC1CCCC1.
What is the InChIKey of N-(cyclopentylmethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
The InChIKey is NQCIJTABIOJZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4S/c1-15-9-13-14-11(15)16-7-6-12-8-10-4-2-3-5-10/h9-10,12H,2-8H2,1H3.
What are the key properties of N-(cyclopentylmethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
N-(cyclopentylmethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine has a molecular weight of 240.38 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopentylmethyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine is sourced from PubChem (CID 62576213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).