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

C15H27N5S — CID 56714735

IUPACN-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-azaspiro[5.5]undecan-9-amine
SMILESCc1nc(SCCNC2CCC3(CCNCC3)CC2)n[nH]1
InChIInChI=1S/C15H27N5S/c1-12-18-14(20-19-12)21-11-10-17-13-2-4-15(5-3-13)6-8-16-9-7-15/h13,16-17H,2-11H2,1H3,(H,18,19,20)
InChIKeyYRAKTIGXXIDBCJ-UHFFFAOYSA-N
MW309.48 g/mol
LogP2.11
Rot. Bonds5

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

N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-azaspiro[5.5]undecan-9-amine (PubChem CID 56714735) has the molecular formula C15H27N5S and a molecular weight of 309.48 g/mol. Its IUPAC name is N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-azaspiro[5.5]undecan-9-amine.

Molecular Properties

Compound NameN-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-azaspiro[5.5]undecan-9-amine
PubChem CID56714735
Molecular FormulaC15H27N5S
Molecular Weight309.48 g/mol
Exact Mass309.20
IUPAC NameN-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-azaspiro[5.5]undecan-9-amine
SMILESCc1nc(SCCNC2CCC3(CCNCC3)CC2)n[nH]1
InChIInChI=1S/C15H27N5S/c1-12-18-14(20-19-12)21-11-10-17-13-2-4-15(5-3-13)6-8-16-9-7-15/h13,16-17H,2-11H2,1H3,(H,18,19,20)
InChIKeyYRAKTIGXXIDBCJ-UHFFFAOYSA-N
XLogP2.11
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 52.11
H-Bond Donors ≤ 53
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-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-azaspiro[5.5]undecan-9-amine?
The IUPAC name of N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-azaspiro[5.5]undecan-9-amine (CID 56714735) is N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-azaspiro[5.5]undecan-9-amine.
What is the SMILES notation for N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-azaspiro[5.5]undecan-9-amine?
The canonical SMILES for N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-azaspiro[5.5]undecan-9-amine is Cc1nc(SCCNC2CCC3(CCNCC3)CC2)n[nH]1.
What is the InChIKey of N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-azaspiro[5.5]undecan-9-amine?
The InChIKey is YRAKTIGXXIDBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5S/c1-12-18-14(20-19-12)21-11-10-17-13-2-4-15(5-3-13)6-8-16-9-7-15/h13,16-17H,2-11H2,1H3,(H,18,19,20).
What are the key properties of N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-azaspiro[5.5]undecan-9-amine?
N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-azaspiro[5.5]undecan-9-amine has a molecular weight of 309.48 g/mol, XLogP of 2.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3-azaspiro[5.5]undecan-9-amine is sourced from PubChem (CID 56714735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).