N-[[1-[(4-methylsulfanylphenyl)methyl]triazol-4-yl]methyl]propan-2-amine

C14H20N4S — CID 66194730

IUPACN-[[1-[(4-methylsulfanylphenyl)methyl]triazol-4-yl]methyl]propan-2-amine
SMILESCSc1ccc(Cn2cc(CNC(C)C)nn2)cc1
InChIInChI=1S/C14H20N4S/c1-11(2)15-8-13-10-18(17-16-13)9-12-4-6-14(19-3)7-5-12/h4-7,10-11,15H,8-9H2,1-3H3
InChIKeyAVPSGYIVMDZURB-UHFFFAOYSA-N
MW276.41 g/mol
LogP2.55
Rot. Bonds6

About N-[[1-[(4-methylsulfanylphenyl)methyl]triazol-4-yl]methyl]propan-2-amine

N-[[1-[(4-methylsulfanylphenyl)methyl]triazol-4-yl]methyl]propan-2-amine (PubChem CID 66194730) has the molecular formula C14H20N4S and a molecular weight of 276.41 g/mol. Its IUPAC name is N-[[1-[(4-methylsulfanylphenyl)methyl]triazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-[(4-methylsulfanylphenyl)methyl]triazol-4-yl]methyl]propan-2-amine
PubChem CID66194730
Molecular FormulaC14H20N4S
Molecular Weight276.41 g/mol
Exact Mass276.14
IUPAC NameN-[[1-[(4-methylsulfanylphenyl)methyl]triazol-4-yl]methyl]propan-2-amine
SMILESCSc1ccc(Cn2cc(CNC(C)C)nn2)cc1
InChIInChI=1S/C14H20N4S/c1-11(2)15-8-13-10-18(17-16-13)9-12-4-6-14(19-3)7-5-12/h4-7,10-11,15H,8-9H2,1-3H3
InChIKeyAVPSGYIVMDZURB-UHFFFAOYSA-N
XLogP2.55
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.41
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-[(4-chloro-3-fluorophenyl)methyl]triazol-4-yl]methyl]propan-2-amine
CID 107889086
N-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]propan-2-amine
CID 66194729
N-[[1-[(2,6-difluorophenyl)methyl]triazol-4-yl]methyl]propan-2-amine
CID 114934975
N-[[1-[(2-methylphenyl)methyl]triazol-4-yl]methyl]propan-2-amine
CID 66192029
N-[[1-[(5-bromo-3-pyridinyl)methyl]triazol-4-yl]methyl]propan-2-amine
CID 104813415
N-[[1-[(2-chloro-4-methylphenyl)methyl]triazol-4-yl]methyl]propan-2-amine
CID 106870740
N-[[1-(2-pyridin-4-ylethyl)triazol-4-yl]methyl]propan-2-amine
CID 66192988
1-(4-methylsulfanylphenyl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine
CID 62756861
N-[[1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]triazol-4-yl]methyl]propan-2-amine
CID 66194343
N-[[1-(quinolin-2-ylmethyl)triazol-4-yl]methyl]propan-2-amine
CID 66193959
N-[[1-[2-(2-fluorophenyl)sulfanylethyl]triazol-4-yl]methyl]propan-2-amine
CID 66193179
N-[[1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]methyl]propan-2-amine
CID 66192609

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-methylsulfanylphenyl)methyl]triazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-[(4-methylsulfanylphenyl)methyl]triazol-4-yl]methyl]propan-2-amine (CID 66194730) is N-[[1-[(4-methylsulfanylphenyl)methyl]triazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-[(4-methylsulfanylphenyl)methyl]triazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-[(4-methylsulfanylphenyl)methyl]triazol-4-yl]methyl]propan-2-amine is CSc1ccc(Cn2cc(CNC(C)C)nn2)cc1.
What is the InChIKey of N-[[1-[(4-methylsulfanylphenyl)methyl]triazol-4-yl]methyl]propan-2-amine?
The InChIKey is AVPSGYIVMDZURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4S/c1-11(2)15-8-13-10-18(17-16-13)9-12-4-6-14(19-3)7-5-12/h4-7,10-11,15H,8-9H2,1-3H3.
What are the key properties of N-[[1-[(4-methylsulfanylphenyl)methyl]triazol-4-yl]methyl]propan-2-amine?
N-[[1-[(4-methylsulfanylphenyl)methyl]triazol-4-yl]methyl]propan-2-amine has a molecular weight of 276.41 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-methylsulfanylphenyl)methyl]triazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 66194730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).