N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-azaspiro[5.5]undecan-9-amine

C17H31N5S — CID 56721838

IUPACN-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-azaspiro[5.5]undecan-9-amine
SMILESCCn1c(C)nnc1SCCNC1CCC2(CCNCC2)CC1
InChIInChI=1S/C17H31N5S/c1-3-22-14(2)20-21-16(22)23-13-12-19-15-4-6-17(7-5-15)8-10-18-11-9-17/h15,18-19H,3-13H2,1-2H3
InChIKeyGJVWUXOHFPPIMU-UHFFFAOYSA-N
MW337.54 g/mol
LogP2.60
Rot. Bonds6

About N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-azaspiro[5.5]undecan-9-amine

N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-azaspiro[5.5]undecan-9-amine (PubChem CID 56721838) has the molecular formula C17H31N5S and a molecular weight of 337.54 g/mol. Its IUPAC name is N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-azaspiro[5.5]undecan-9-amine.

Molecular Properties

Compound NameN-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-azaspiro[5.5]undecan-9-amine
PubChem CID56721838
Molecular FormulaC17H31N5S
Molecular Weight337.54 g/mol
Exact Mass337.23
IUPAC NameN-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-azaspiro[5.5]undecan-9-amine
SMILESCCn1c(C)nnc1SCCNC1CCC2(CCNCC2)CC1
InChIInChI=1S/C17H31N5S/c1-3-22-14(2)20-21-16(22)23-13-12-19-15-4-6-17(7-5-15)8-10-18-11-9-17/h15,18-19H,3-13H2,1-2H3
InChIKeyGJVWUXOHFPPIMU-UHFFFAOYSA-N
XLogP2.60
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.54
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-azaspiro[5.5]undecan-9-amine?
The IUPAC name of N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-azaspiro[5.5]undecan-9-amine (CID 56721838) is N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-azaspiro[5.5]undecan-9-amine.
What is the SMILES notation for N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-azaspiro[5.5]undecan-9-amine?
The canonical SMILES for N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-azaspiro[5.5]undecan-9-amine is CCn1c(C)nnc1SCCNC1CCC2(CCNCC2)CC1.
What is the InChIKey of N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-azaspiro[5.5]undecan-9-amine?
The InChIKey is GJVWUXOHFPPIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5S/c1-3-22-14(2)20-21-16(22)23-13-12-19-15-4-6-17(7-5-15)8-10-18-11-9-17/h15,18-19H,3-13H2,1-2H3.
What are the key properties of N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-azaspiro[5.5]undecan-9-amine?
N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-azaspiro[5.5]undecan-9-amine has a molecular weight of 337.54 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-azaspiro[5.5]undecan-9-amine is sourced from PubChem (CID 56721838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).