2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanenitrile

C12H21N5S — CID 104603757

IUPAC2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanenitrile
SMILESCCCNC(C)(C#N)CC(C)Sc1ncnn1C
InChIInChI=1S/C12H21N5S/c1-5-6-15-12(3,8-13)7-10(2)18-11-14-9-16-17(11)4/h9-10,15H,5-7H2,1-4H3
InChIKeyBIDMSDBSAGSVJQ-UHFFFAOYSA-N
MW267.40 g/mol
LogP1.97
Rot. Bonds7

About 2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanenitrile

2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanenitrile (PubChem CID 104603757) has the molecular formula C12H21N5S and a molecular weight of 267.40 g/mol. Its IUPAC name is 2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanenitrile.

Molecular Properties

Compound Name2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanenitrile
PubChem CID104603757
Molecular FormulaC12H21N5S
Molecular Weight267.40 g/mol
Exact Mass267.15
IUPAC Name2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanenitrile
SMILESCCCNC(C)(C#N)CC(C)Sc1ncnn1C
InChIInChI=1S/C12H21N5S/c1-5-6-15-12(3,8-13)7-10(2)18-11-14-9-16-17(11)4/h9-10,15H,5-7H2,1-4H3
InChIKeyBIDMSDBSAGSVJQ-UHFFFAOYSA-N
XLogP1.97
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanenitrile?
The IUPAC name of 2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanenitrile (CID 104603757) is 2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanenitrile.
What is the SMILES notation for 2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanenitrile?
The canonical SMILES for 2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanenitrile is CCCNC(C)(C#N)CC(C)Sc1ncnn1C.
What is the InChIKey of 2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanenitrile?
The InChIKey is BIDMSDBSAGSVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5S/c1-5-6-15-12(3,8-13)7-10(2)18-11-14-9-16-17(11)4/h9-10,15H,5-7H2,1-4H3.
What are the key properties of 2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanenitrile?
2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanenitrile has a molecular weight of 267.40 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanenitrile is sourced from PubChem (CID 104603757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).