N-[2-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]morpholine-4-carboxamide

C13H23N5O2S — CID 3232086

IUPACN-[2-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]morpholine-4-carboxamide
SMILESCSc1nnc(CCNC(=O)N2CCOCC2)n1C(C)C
InChIInChI=1S/C13H23N5O2S/c1-10(2)18-11(15-16-13(18)21-3)4-5-14-12(19)17-6-8-20-9-7-17/h10H,4-9H2,1-3H3,(H,14,19)
InChIKeyNTVQPWSXTISSCB-UHFFFAOYSA-N
MW313.43 g/mol
LogP1.17
Rot. Bonds5

About N-[2-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]morpholine-4-carboxamide

N-[2-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]morpholine-4-carboxamide (PubChem CID 3232086) has the molecular formula C13H23N5O2S and a molecular weight of 313.43 g/mol. Its IUPAC name is N-[2-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]morpholine-4-carboxamide
PubChem CID3232086
Molecular FormulaC13H23N5O2S
Molecular Weight313.43 g/mol
Exact Mass313.16
IUPAC NameN-[2-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]morpholine-4-carboxamide
SMILESCSc1nnc(CCNC(=O)N2CCOCC2)n1C(C)C
InChIInChI=1S/C13H23N5O2S/c1-10(2)18-11(15-16-13(18)21-3)4-5-14-12(19)17-6-8-20-9-7-17/h10H,4-9H2,1-3H3,(H,14,19)
InChIKeyNTVQPWSXTISSCB-UHFFFAOYSA-N
XLogP1.17
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]morpholine-4-carboxamide?
The IUPAC name of N-[2-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]morpholine-4-carboxamide (CID 3232086) is N-[2-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[2-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]morpholine-4-carboxamide?
The canonical SMILES for N-[2-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]morpholine-4-carboxamide is CSc1nnc(CCNC(=O)N2CCOCC2)n1C(C)C.
What is the InChIKey of N-[2-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]morpholine-4-carboxamide?
The InChIKey is NTVQPWSXTISSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O2S/c1-10(2)18-11(15-16-13(18)21-3)4-5-14-12(19)17-6-8-20-9-7-17/h10H,4-9H2,1-3H3,(H,14,19).
What are the key properties of N-[2-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]morpholine-4-carboxamide?
N-[2-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]morpholine-4-carboxamide has a molecular weight of 313.43 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-methylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]morpholine-4-carboxamide is sourced from PubChem (CID 3232086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).