N-[3-[methylsulfonyl(propan-2-yl)amino]propyl]-3-(1,2,4-triazol-1-yl)propanamide

C12H23N5O3S — CID 51081103

IUPACN-[3-[methylsulfonyl(propan-2-yl)amino]propyl]-3-(1,2,4-triazol-1-yl)propanamide
SMILESCC(C)N(CCCNC(=O)CCn1cncn1)S(C)(=O)=O
InChIInChI=1S/C12H23N5O3S/c1-11(2)17(21(3,19)20)7-4-6-14-12(18)5-8-16-10-13-9-15-16/h9-11H,4-8H2,1-3H3,(H,14,18)
InChIKeyITOIEMZMCMGWPB-UHFFFAOYSA-N
MW317.42 g/mol
LogP-0.16
Rot. Bonds9

About N-[3-[methylsulfonyl(propan-2-yl)amino]propyl]-3-(1,2,4-triazol-1-yl)propanamide

N-[3-[methylsulfonyl(propan-2-yl)amino]propyl]-3-(1,2,4-triazol-1-yl)propanamide (PubChem CID 51081103) has the molecular formula C12H23N5O3S and a molecular weight of 317.42 g/mol. Its IUPAC name is N-[3-[methylsulfonyl(propan-2-yl)amino]propyl]-3-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[3-[methylsulfonyl(propan-2-yl)amino]propyl]-3-(1,2,4-triazol-1-yl)propanamide
PubChem CID51081103
Molecular FormulaC12H23N5O3S
Molecular Weight317.42 g/mol
Exact Mass317.15
IUPAC NameN-[3-[methylsulfonyl(propan-2-yl)amino]propyl]-3-(1,2,4-triazol-1-yl)propanamide
SMILESCC(C)N(CCCNC(=O)CCn1cncn1)S(C)(=O)=O
InChIInChI=1S/C12H23N5O3S/c1-11(2)17(21(3,19)20)7-4-6-14-12(18)5-8-16-10-13-9-15-16/h9-11H,4-8H2,1-3H3,(H,14,18)
InChIKeyITOIEMZMCMGWPB-UHFFFAOYSA-N
XLogP-0.16
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.42
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
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-[3-[methylsulfonyl(propan-2-yl)amino]propyl]-3-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-[3-[methylsulfonyl(propan-2-yl)amino]propyl]-3-(1,2,4-triazol-1-yl)propanamide (CID 51081103) is N-[3-[methylsulfonyl(propan-2-yl)amino]propyl]-3-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-[3-[methylsulfonyl(propan-2-yl)amino]propyl]-3-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-[3-[methylsulfonyl(propan-2-yl)amino]propyl]-3-(1,2,4-triazol-1-yl)propanamide is CC(C)N(CCCNC(=O)CCn1cncn1)S(C)(=O)=O.
What is the InChIKey of N-[3-[methylsulfonyl(propan-2-yl)amino]propyl]-3-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is ITOIEMZMCMGWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5O3S/c1-11(2)17(21(3,19)20)7-4-6-14-12(18)5-8-16-10-13-9-15-16/h9-11H,4-8H2,1-3H3,(H,14,18).
What are the key properties of N-[3-[methylsulfonyl(propan-2-yl)amino]propyl]-3-(1,2,4-triazol-1-yl)propanamide?
N-[3-[methylsulfonyl(propan-2-yl)amino]propyl]-3-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 317.42 g/mol, XLogP of -0.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[methylsulfonyl(propan-2-yl)amino]propyl]-3-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 51081103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).