N,3-dimethyl-1-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-amine

C14H20N4S — CID 64619465

IUPACN,3-dimethyl-1-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-amine
SMILESCNC(c1ccccc1)C(Sc1ncn[nH]1)C(C)C
InChIInChI=1S/C14H20N4S/c1-10(2)13(19-14-16-9-17-18-14)12(15-3)11-7-5-4-6-8-11/h4-10,12-13,15H,1-3H3,(H,16,17,18)
InChIKeyGAZWHARVIAABIH-UHFFFAOYSA-N
MW276.41 g/mol
LogP2.88
Rot. Bonds6

About N,3-dimethyl-1-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-amine

N,3-dimethyl-1-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-amine (PubChem CID 64619465) has the molecular formula C14H20N4S and a molecular weight of 276.41 g/mol. Its IUPAC name is N,3-dimethyl-1-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-amine.

Molecular Properties

Compound NameN,3-dimethyl-1-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-amine
PubChem CID64619465
Molecular FormulaC14H20N4S
Molecular Weight276.41 g/mol
Exact Mass276.14
IUPAC NameN,3-dimethyl-1-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-amine
SMILESCNC(c1ccccc1)C(Sc1ncn[nH]1)C(C)C
InChIInChI=1S/C14H20N4S/c1-10(2)13(19-14-16-9-17-18-14)12(15-3)11-7-5-4-6-8-11/h4-10,12-13,15H,1-3H3,(H,16,17,18)
InChIKeyGAZWHARVIAABIH-UHFFFAOYSA-N
XLogP2.88
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.41
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-1-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-amine?
The IUPAC name of N,3-dimethyl-1-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-amine (CID 64619465) is N,3-dimethyl-1-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-amine.
What is the SMILES notation for N,3-dimethyl-1-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-amine?
The canonical SMILES for N,3-dimethyl-1-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-amine is CNC(c1ccccc1)C(Sc1ncn[nH]1)C(C)C.
What is the InChIKey of N,3-dimethyl-1-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-amine?
The InChIKey is GAZWHARVIAABIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4S/c1-10(2)13(19-14-16-9-17-18-14)12(15-3)11-7-5-4-6-8-11/h4-10,12-13,15H,1-3H3,(H,16,17,18).
What are the key properties of N,3-dimethyl-1-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-amine?
N,3-dimethyl-1-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-amine has a molecular weight of 276.41 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-1-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-amine is sourced from PubChem (CID 64619465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).