2-(cyclopropylamino)-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanamide

C14H25N5OS — CID 63465500

IUPAC2-(cyclopropylamino)-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanamide
SMILESCc1nnc(SCCCCC(C)(NC2CC2)C(N)=O)n1C
InChIInChI=1S/C14H25N5OS/c1-10-17-18-13(19(10)3)21-9-5-4-8-14(2,12(15)20)16-11-6-7-11/h11,16H,4-9H2,1-3H3,(H2,15,20)
InChIKeyNIJDGVTVQVQTJG-UHFFFAOYSA-N
MW311.46 g/mol
LogP1.38
Rot. Bonds9

About 2-(cyclopropylamino)-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanamide

2-(cyclopropylamino)-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanamide (PubChem CID 63465500) has the molecular formula C14H25N5OS and a molecular weight of 311.46 g/mol. Its IUPAC name is 2-(cyclopropylamino)-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanamide.

Molecular Properties

Compound Name2-(cyclopropylamino)-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanamide
PubChem CID63465500
Molecular FormulaC14H25N5OS
Molecular Weight311.46 g/mol
Exact Mass311.18
IUPAC Name2-(cyclopropylamino)-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanamide
SMILESCc1nnc(SCCCCC(C)(NC2CC2)C(N)=O)n1C
InChIInChI=1S/C14H25N5OS/c1-10-17-18-13(19(10)3)21-9-5-4-8-14(2,12(15)20)16-11-6-7-11/h11,16H,4-9H2,1-3H3,(H2,15,20)
InChIKeyNIJDGVTVQVQTJG-UHFFFAOYSA-N
XLogP1.38
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.46
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propylamino)pentanamide
CID 63464606
6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(methylamino)hexan-1-ol
CID 64806328
6-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-(cyclopropylamino)-2-methylhexanamide
CID 62130053
2-(cyclopropylamino)-2-methyl-6-(2-methylsulfonylethylsulfanyl)hexanamide
CID 63660311
2-(cyclopropylamino)-2-methyl-5-pyrimidin-4-ylsulfanylpentanamide
CID 63696970
5-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2,2-dimethylpentan-1-amine
CID 65255504
2-(cyclopropylamino)-2-methyl-6-(2-propoxyethoxy)hexanamide
CID 63685314
ethyl 2-(cyclopropylamino)-2-methyl-6-(1,3-oxazol-2-ylsulfanyl)hexanoate
CID 106924832
2-(cyclopropylamino)-5-[2-(ethylamino)-2-oxoethyl]sulfanyl-2-methylpentanamide
CID 114234392
2-(cyclopropylamino)-5-(1,3-dihydroisoindol-2-yl)-2-methylpentanamide
CID 62232161
2-cyclopropyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)propanamide
CID 63918705
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-ol
CID 60626166

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanamide?
The IUPAC name of 2-(cyclopropylamino)-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanamide (CID 63465500) is 2-(cyclopropylamino)-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanamide.
What is the SMILES notation for 2-(cyclopropylamino)-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanamide?
The canonical SMILES for 2-(cyclopropylamino)-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanamide is Cc1nnc(SCCCCC(C)(NC2CC2)C(N)=O)n1C.
What is the InChIKey of 2-(cyclopropylamino)-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanamide?
The InChIKey is NIJDGVTVQVQTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5OS/c1-10-17-18-13(19(10)3)21-9-5-4-8-14(2,12(15)20)16-11-6-7-11/h11,16H,4-9H2,1-3H3,(H2,15,20).
What are the key properties of 2-(cyclopropylamino)-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanamide?
2-(cyclopropylamino)-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanamide has a molecular weight of 311.46 g/mol, XLogP of 1.38, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methylhexanamide is sourced from PubChem (CID 63465500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).