[4-propan-2-yl-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine

C13H19N5S — CID 63313526

IUPAC[4-propan-2-yl-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
SMILESCC(C)n1c(CN)nnc1SCCc1ccncc1
InChIInChI=1S/C13H19N5S/c1-10(2)18-12(9-14)16-17-13(18)19-8-5-11-3-6-15-7-4-11/h3-4,6-7,10H,5,8-9,14H2,1-2H3
InChIKeyODNKHWCWOBOSJI-UHFFFAOYSA-N
MW277.40 g/mol
LogP2.05
Rot. Bonds6

About [4-propan-2-yl-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine

[4-propan-2-yl-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine (PubChem CID 63313526) has the molecular formula C13H19N5S and a molecular weight of 277.40 g/mol. Its IUPAC name is [4-propan-2-yl-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-propan-2-yl-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
PubChem CID63313526
Molecular FormulaC13H19N5S
Molecular Weight277.40 g/mol
Exact Mass277.14
IUPAC Name[4-propan-2-yl-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
SMILESCC(C)n1c(CN)nnc1SCCc1ccncc1
InChIInChI=1S/C13H19N5S/c1-10(2)18-12(9-14)16-17-13(18)19-8-5-11-3-6-15-7-4-11/h3-4,6-7,10H,5,8-9,14H2,1-2H3
InChIKeyODNKHWCWOBOSJI-UHFFFAOYSA-N
XLogP2.05
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.40
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-propan-2-yl-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine with MolForge

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Related Compounds

[5-[(4-ethylphenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 63313046
5-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol
CID 63313044
[4-propan-2-yl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63313470
[4-propan-2-yl-5-(thiophen-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 55205627
4-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine-2-carbonitrile
CID 63882735
[4-propan-2-yl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63313029
[5-[2-(2-chlorophenoxy)ethylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 63313043
[4-propan-2-yl-5-(2-propylsulfonylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 106725602
[5-[(2,6-dichlorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 63313509
3-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 63313172
[5-[(5-chloro-2-fluorophenyl)methylsulfanyl]-4-propan-2-yl-1,2,4-triazol-3-yl]methanamine
CID 103046801
2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
CID 63313072

Frequently Asked Questions

What is the IUPAC name of [4-propan-2-yl-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-propan-2-yl-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine (CID 63313526) is [4-propan-2-yl-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-propan-2-yl-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-propan-2-yl-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine is CC(C)n1c(CN)nnc1SCCc1ccncc1.
What is the InChIKey of [4-propan-2-yl-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
The InChIKey is ODNKHWCWOBOSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5S/c1-10(2)18-12(9-14)16-17-13(18)19-8-5-11-3-6-15-7-4-11/h3-4,6-7,10H,5,8-9,14H2,1-2H3.
What are the key properties of [4-propan-2-yl-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
[4-propan-2-yl-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine has a molecular weight of 277.40 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-propan-2-yl-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 63313526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).