2-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)pentanenitrile

C12H21N5S — CID 104603725

IUPAC2-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)pentanenitrile
SMILESCC(C)NC(C)(C#N)CCCSc1ncnn1C
InChIInChI=1S/C12H21N5S/c1-10(2)16-12(3,8-13)6-5-7-18-11-14-9-15-17(11)4/h9-10,16H,5-7H2,1-4H3
InChIKeyMSMJEMITDMRZCQ-UHFFFAOYSA-N
MW267.40 g/mol
LogP1.97
Rot. Bonds7

About 2-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)pentanenitrile

2-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)pentanenitrile (PubChem CID 104603725) has the molecular formula C12H21N5S and a molecular weight of 267.40 g/mol. Its IUPAC name is 2-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)pentanenitrile.

Molecular Properties

Compound Name2-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)pentanenitrile
PubChem CID104603725
Molecular FormulaC12H21N5S
Molecular Weight267.40 g/mol
Exact Mass267.15
IUPAC Name2-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)pentanenitrile
SMILESCC(C)NC(C)(C#N)CCCSc1ncnn1C
InChIInChI=1S/C12H21N5S/c1-10(2)16-12(3,8-13)6-5-7-18-11-14-9-15-17(11)4/h9-10,16H,5-7H2,1-4H3
InChIKeyMSMJEMITDMRZCQ-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylbutan-1-amine
CID 104604049
2-methyl-2-(methylamino)-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-ol
CID 104604816
5-(3-bromopropylsulfanyl)-1-methyl-1,2,4-triazole
CID 104602646
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)butanenitrile
CID 63465082
2-(cyclopropylamino)-2-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-ol
CID 104604822
5-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanenitrile
CID 62882211
5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]pentan-2-amine
CID 104604503
3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol
CID 104588098
1-amino-2-methyl-6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]hexan-2-ol
CID 104604840
5-(5-chloropentylsulfanyl)-1-methyl-1,2,4-triazole
CID 104602624
2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanenitrile
CID 104603757
2-methyl-6-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(propan-2-ylamino)hexanenitrile
CID 115383408

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)pentanenitrile?
The IUPAC name of 2-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)pentanenitrile (CID 104603725) is 2-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)pentanenitrile.
What is the SMILES notation for 2-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)pentanenitrile?
The canonical SMILES for 2-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)pentanenitrile is CC(C)NC(C)(C#N)CCCSc1ncnn1C.
What is the InChIKey of 2-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)pentanenitrile?
The InChIKey is MSMJEMITDMRZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5S/c1-10(2)16-12(3,8-13)6-5-7-18-11-14-9-15-17(11)4/h9-10,16H,5-7H2,1-4H3.
What are the key properties of 2-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)pentanenitrile?
2-methyl-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)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-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propan-2-ylamino)pentanenitrile is sourced from PubChem (CID 104603725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).