3-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-amine

C14H20N4S — CID 64626731

IUPAC3-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-amine
SMILESCc1nc(SC(C(C)C)C(N)c2ccccc2)n[nH]1
InChIInChI=1S/C14H20N4S/c1-9(2)13(19-14-16-10(3)17-18-14)12(15)11-7-5-4-6-8-11/h4-9,12-13H,15H2,1-3H3,(H,16,17,18)
InChIKeyWCVTUIYSRKIWHD-UHFFFAOYSA-N
MW276.41 g/mol
LogP2.93
Rot. Bonds5

About 3-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-amine

3-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-amine (PubChem CID 64626731) has the molecular formula C14H20N4S and a molecular weight of 276.41 g/mol. Its IUPAC name is 3-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-amine.

Molecular Properties

Compound Name3-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-amine
PubChem CID64626731
Molecular FormulaC14H20N4S
Molecular Weight276.41 g/mol
Exact Mass276.14
IUPAC Name3-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-amine
SMILESCc1nc(SC(C(C)C)C(N)c2ccccc2)n[nH]1
InChIInChI=1S/C14H20N4S/c1-9(2)13(19-14-16-10(3)17-18-14)12(15)11-7-5-4-6-8-11/h4-9,12-13H,15H2,1-3H3,(H,16,17,18)
InChIKeyWCVTUIYSRKIWHD-UHFFFAOYSA-N
XLogP2.93
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.41
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-amine?
The IUPAC name of 3-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-amine (CID 64626731) is 3-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-amine.
What is the SMILES notation for 3-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-amine?
The canonical SMILES for 3-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-amine is Cc1nc(SC(C(C)C)C(N)c2ccccc2)n[nH]1.
What is the InChIKey of 3-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-amine?
The InChIKey is WCVTUIYSRKIWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4S/c1-9(2)13(19-14-16-10(3)17-18-14)12(15)11-7-5-4-6-8-11/h4-9,12-13H,15H2,1-3H3,(H,16,17,18).
What are the key properties of 3-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-amine?
3-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-amine has a molecular weight of 276.41 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-amine is sourced from PubChem (CID 64626731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).