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

C12H23N5S — CID 63313470

IUPAC[4-propan-2-yl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
SMILESCC(C)n1c(CN)nnc1SCCN1CCCC1
InChIInChI=1S/C12H23N5S/c1-10(2)17-11(9-13)14-15-12(17)18-8-7-16-5-3-4-6-16/h10H,3-9,13H2,1-2H3
InChIKeyMYBILDQQAHBOQD-UHFFFAOYSA-N
MW269.42 g/mol
LogP1.51
Rot. Bonds6

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

[4-propan-2-yl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine (PubChem CID 63313470) has the molecular formula C12H23N5S and a molecular weight of 269.42 g/mol. Its IUPAC name is [4-propan-2-yl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[4-propan-2-yl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
PubChem CID63313470
Molecular FormulaC12H23N5S
Molecular Weight269.42 g/mol
Exact Mass269.17
IUPAC Name[4-propan-2-yl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
SMILESCC(C)n1c(CN)nnc1SCCN1CCCC1
InChIInChI=1S/C12H23N5S/c1-10(2)17-11(9-13)14-15-12(17)18-8-7-16-5-3-4-6-16/h10H,3-9,13H2,1-2H3
InChIKeyMYBILDQQAHBOQD-UHFFFAOYSA-N
XLogP1.51
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.42
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-methyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63315101
[4-ethyl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63313191
[4-cyclopropyl-5-(2-piperidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63314462
5-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]pentan-1-ol
CID 63313044
[4-propan-2-yl-5-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 107078006
[4-propan-2-yl-5-(2,2,2-trifluoroethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63313029
[4-methyl-5-(2-morpholin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63315585
[4-propan-2-yl-5-(2-propylsulfonylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 106725602
[4-propan-2-yl-5-(2-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine
CID 63313526
2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 63313034
3-[2-[[5-(aminomethyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-1,3-oxazolidin-2-one
CID 63313431
(5-cycloheptylsulfanyl-4-propan-2-yl-1,2,4-triazol-3-yl)methanamine
CID 82929340

Frequently Asked Questions

What is the IUPAC name of [4-propan-2-yl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [4-propan-2-yl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine (CID 63313470) is [4-propan-2-yl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [4-propan-2-yl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [4-propan-2-yl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine is CC(C)n1c(CN)nnc1SCCN1CCCC1.
What is the InChIKey of [4-propan-2-yl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
The InChIKey is MYBILDQQAHBOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5S/c1-10(2)17-11(9-13)14-15-12(17)18-8-7-16-5-3-4-6-16/h10H,3-9,13H2,1-2H3.
What are the key properties of [4-propan-2-yl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine?
[4-propan-2-yl-5-(2-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine has a molecular weight of 269.42 g/mol, XLogP of 1.51, 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-pyrrolidin-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 63313470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).