[4-(4-methoxyphenyl)-5-[2-(1,2,4-triazol-4-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine

C14H17N7OS — CID 122571867

IUPAC[4-(4-methoxyphenyl)-5-[2-(1,2,4-triazol-4-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine
SMILESCOc1ccc(-n2c(CN)nnc2SCCn2cnnc2)cc1
InChIInChI=1S/C14H17N7OS/c1-22-12-4-2-11(3-5-12)21-13(8-15)18-19-14(21)23-7-6-20-9-16-17-10-20/h2-5,9-10H,6-8,15H2,1H3
InChIKeyMIXVPVQENIMODH-UHFFFAOYSA-N
MW331.41 g/mol
LogP1.12
Rot. Bonds7

About [4-(4-methoxyphenyl)-5-[2-(1,2,4-triazol-4-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine

[4-(4-methoxyphenyl)-5-[2-(1,2,4-triazol-4-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine (PubChem CID 122571867) has the molecular formula C14H17N7OS and a molecular weight of 331.41 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)-5-[2-(1,2,4-triazol-4-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)-5-[2-(1,2,4-triazol-4-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine
PubChem CID122571867
Molecular FormulaC14H17N7OS
Molecular Weight331.41 g/mol
Exact Mass331.12
IUPAC Name[4-(4-methoxyphenyl)-5-[2-(1,2,4-triazol-4-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine
SMILESCOc1ccc(-n2c(CN)nnc2SCCn2cnnc2)cc1
InChIInChI=1S/C14H17N7OS/c1-22-12-4-2-11(3-5-12)21-13(8-15)18-19-14(21)23-7-6-20-9-16-17-10-20/h2-5,9-10H,6-8,15H2,1H3
InChIKeyMIXVPVQENIMODH-UHFFFAOYSA-N
XLogP1.12
TPSA96.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [4-(4-methoxyphenyl)-5-[2-(1,2,4-triazol-4-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine with MolForge

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Related Compounds

(2R)-3-[[5-(aminomethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropan-1-ol;hydrochloride
CID 154904183
[4-(4-methoxyphenyl)-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 126433625
(5S)-5-[[5-(aminomethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]oxolan-2-one
CID 126438447
2-[[5-ethyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 29074224
1-[[5-(2-aminoethyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]butan-2-ol
CID 121496479
2-[[4-(4-ethoxyphenyl)-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154820
2-[2-[[5-[(4-methoxyphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 3979069
(2S)-1-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 126428146
2-[4-(4-methoxyphenyl)-5-[[(2R)-oxan-2-yl]methylsulfanyl]-1,2,4-triazol-3-yl]ethanamine
CID 126440490
2-[[4-(4-methoxyphenyl)-5-(naphthalen-2-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1169804
2-[[5-[(2,4-dioxo-1H-pyrimidin-6-yl)methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5147659
(2S)-3-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol
CID 126443489

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)-5-[2-(1,2,4-triazol-4-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-(4-methoxyphenyl)-5-[2-(1,2,4-triazol-4-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine (CID 122571867) is [4-(4-methoxyphenyl)-5-[2-(1,2,4-triazol-4-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-(4-methoxyphenyl)-5-[2-(1,2,4-triazol-4-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-(4-methoxyphenyl)-5-[2-(1,2,4-triazol-4-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine is COc1ccc(-n2c(CN)nnc2SCCn2cnnc2)cc1.
What is the InChIKey of [4-(4-methoxyphenyl)-5-[2-(1,2,4-triazol-4-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
The InChIKey is MIXVPVQENIMODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N7OS/c1-22-12-4-2-11(3-5-12)21-13(8-15)18-19-14(21)23-7-6-20-9-16-17-10-20/h2-5,9-10H,6-8,15H2,1H3.
What are the key properties of [4-(4-methoxyphenyl)-5-[2-(1,2,4-triazol-4-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine?
[4-(4-methoxyphenyl)-5-[2-(1,2,4-triazol-4-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine has a molecular weight of 331.41 g/mol, XLogP of 1.12, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)-5-[2-(1,2,4-triazol-4-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 122571867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).