N-methyl-N-[(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)methyl]aniline

C19H22N4S — CID 71521463

IUPACN-methyl-N-[(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)methyl]aniline
SMILESCC(C)Sc1nnc(CN(C)c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C19H22N4S/c1-15(2)24-19-21-20-18(23(19)17-12-8-5-9-13-17)14-22(3)16-10-6-4-7-11-16/h4-13,15H,14H2,1-3H3
InChIKeyRWWWMBYBGUBDKD-UHFFFAOYSA-N
MW338.48 g/mol
LogP4.40
Rot. Bonds6

About N-methyl-N-[(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)methyl]aniline

N-methyl-N-[(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)methyl]aniline (PubChem CID 71521463) has the molecular formula C19H22N4S and a molecular weight of 338.48 g/mol. Its IUPAC name is N-methyl-N-[(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)methyl]aniline.

Molecular Properties

Compound NameN-methyl-N-[(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)methyl]aniline
PubChem CID71521463
Molecular FormulaC19H22N4S
Molecular Weight338.48 g/mol
Exact Mass338.16
IUPAC NameN-methyl-N-[(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)methyl]aniline
SMILESCC(C)Sc1nnc(CN(C)c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C19H22N4S/c1-15(2)24-19-21-20-18(23(19)17-12-8-5-9-13-17)14-22(3)16-10-6-4-7-11-16/h4-13,15H,14H2,1-3H3
InChIKeyRWWWMBYBGUBDKD-UHFFFAOYSA-N
XLogP4.40
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)methyl]aniline?
The IUPAC name of N-methyl-N-[(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)methyl]aniline (CID 71521463) is N-methyl-N-[(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)methyl]aniline.
What is the SMILES notation for N-methyl-N-[(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)methyl]aniline?
The canonical SMILES for N-methyl-N-[(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)methyl]aniline is CC(C)Sc1nnc(CN(C)c2ccccc2)n1-c1ccccc1.
What is the InChIKey of N-methyl-N-[(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)methyl]aniline?
The InChIKey is RWWWMBYBGUBDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4S/c1-15(2)24-19-21-20-18(23(19)17-12-8-5-9-13-17)14-22(3)16-10-6-4-7-11-16/h4-13,15H,14H2,1-3H3.
What are the key properties of N-methyl-N-[(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)methyl]aniline?
N-methyl-N-[(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)methyl]aniline has a molecular weight of 338.48 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(4-phenyl-5-propan-2-ylsulfanyl-1,2,4-triazol-3-yl)methyl]aniline is sourced from PubChem (CID 71521463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).