N-(5-methylhexan-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C12H22N4OS — CID 46608691

IUPACN-(5-methylhexan-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)CCC(C)NC(=O)CSc1nncn1C
InChIInChI=1S/C12H22N4OS/c1-9(2)5-6-10(3)14-11(17)7-18-12-15-13-8-16(12)4/h8-10H,5-7H2,1-4H3,(H,14,17)
InChIKeyMVJDJQRTIVRMQX-UHFFFAOYSA-N
MW270.40 g/mol
LogP1.85
Rot. Bonds7

About N-(5-methylhexan-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-(5-methylhexan-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 46608691) has the molecular formula C12H22N4OS and a molecular weight of 270.40 g/mol. Its IUPAC name is N-(5-methylhexan-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-methylhexan-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID46608691
Molecular FormulaC12H22N4OS
Molecular Weight270.40 g/mol
Exact Mass270.15
IUPAC NameN-(5-methylhexan-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCC(C)CCC(C)NC(=O)CSc1nncn1C
InChIInChI=1S/C12H22N4OS/c1-9(2)5-6-10(3)14-11(17)7-18-12-15-13-8-16(12)4/h8-10H,5-7H2,1-4H3,(H,14,17)
InChIKeyMVJDJQRTIVRMQX-UHFFFAOYSA-N
XLogP1.85
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2515155
2-[[5-(aminomethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methylhexan-2-yl)acetamide
CID 63315371
N-[(1R)-1-(1-adamantyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7509316
N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 91784680
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-propan-2-yloxadiazol-3-ium-5-yl)acetamide
CID 53277299
N-[(2S)-5-methylhexan-2-yl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8684772
3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-oxopropanethial
CID 54472324
N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 27548922
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1250957
N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetamide
CID 3618238
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(propylcarbamoyl)acetamide
CID 2515116
3,3-dimethyl-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one
CID 2385589

Frequently Asked Questions

What is the IUPAC name of N-(5-methylhexan-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(5-methylhexan-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 46608691) is N-(5-methylhexan-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(5-methylhexan-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(5-methylhexan-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is CC(C)CCC(C)NC(=O)CSc1nncn1C.
What is the InChIKey of N-(5-methylhexan-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is MVJDJQRTIVRMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4OS/c1-9(2)5-6-10(3)14-11(17)7-18-12-15-13-8-16(12)4/h8-10H,5-7H2,1-4H3,(H,14,17).
What are the key properties of N-(5-methylhexan-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-(5-methylhexan-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 270.40 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methylhexan-2-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 46608691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).