N-methyl-N-(thian-4-yl)-4-(1,2,4-triazol-1-yl)butanamide

C12H20N4OS — CID 91796403

IUPACN-methyl-N-(thian-4-yl)-4-(1,2,4-triazol-1-yl)butanamide
SMILESCN(C(=O)CCCn1cncn1)C1CCSCC1
InChIInChI=1S/C12H20N4OS/c1-15(11-4-7-18-8-5-11)12(17)3-2-6-16-10-13-9-14-16/h9-11H,2-8H2,1H3
InChIKeyNKJNUZACZVLCTG-UHFFFAOYSA-N
MW268.39 g/mol
LogP1.41
Rot. Bonds5

About N-methyl-N-(thian-4-yl)-4-(1,2,4-triazol-1-yl)butanamide

N-methyl-N-(thian-4-yl)-4-(1,2,4-triazol-1-yl)butanamide (PubChem CID 91796403) has the molecular formula C12H20N4OS and a molecular weight of 268.39 g/mol. Its IUPAC name is N-methyl-N-(thian-4-yl)-4-(1,2,4-triazol-1-yl)butanamide.

Molecular Properties

Compound NameN-methyl-N-(thian-4-yl)-4-(1,2,4-triazol-1-yl)butanamide
PubChem CID91796403
Molecular FormulaC12H20N4OS
Molecular Weight268.39 g/mol
Exact Mass268.14
IUPAC NameN-methyl-N-(thian-4-yl)-4-(1,2,4-triazol-1-yl)butanamide
SMILESCN(C(=O)CCCn1cncn1)C1CCSCC1
InChIInChI=1S/C12H20N4OS/c1-15(11-4-7-18-8-5-11)12(17)3-2-6-16-10-13-9-14-16/h9-11H,2-8H2,1H3
InChIKeyNKJNUZACZVLCTG-UHFFFAOYSA-N
XLogP1.41
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-Thiomorpholin-4-yl-3-(1,2,4-triazol-1-yl)propan-1-one
CID 51083048
1-Piperidin-1-yl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 52138343
1-Thiomorpholin-4-yl-2-(1,2,4-triazol-1-yl)propan-1-one
CID 53504986
2-Butylsulfanyl-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 53606415
2-Propylsulfonyl-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 72143017
2-Propylsulfonyl-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
CID 72143024
3-(2-Methylpropylsulfonyl)-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 72143049
2-Methylsulfanyl-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
CID 72143134
2-Propan-2-ylsulfonyl-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 72145756
3-[(2-Methyl-1,2,4-triazol-3-yl)sulfanyl]-1-propan-2-ylpyrrolidin-2-one
CID 86790374
N-[4-methylsulfanyl-1-oxo-1-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]butan-2-yl]propanamide
CID 86891059
(2S)-1-thiomorpholin-4-yl-2-(1,2,4-triazol-1-yl)propan-1-one
CID 94205666

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(thian-4-yl)-4-(1,2,4-triazol-1-yl)butanamide?
The IUPAC name of N-methyl-N-(thian-4-yl)-4-(1,2,4-triazol-1-yl)butanamide (CID 91796403) is N-methyl-N-(thian-4-yl)-4-(1,2,4-triazol-1-yl)butanamide.
What is the SMILES notation for N-methyl-N-(thian-4-yl)-4-(1,2,4-triazol-1-yl)butanamide?
The canonical SMILES for N-methyl-N-(thian-4-yl)-4-(1,2,4-triazol-1-yl)butanamide is CN(C(=O)CCCn1cncn1)C1CCSCC1.
What is the InChIKey of N-methyl-N-(thian-4-yl)-4-(1,2,4-triazol-1-yl)butanamide?
The InChIKey is NKJNUZACZVLCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4OS/c1-15(11-4-7-18-8-5-11)12(17)3-2-6-16-10-13-9-14-16/h9-11H,2-8H2,1H3.
What are the key properties of N-methyl-N-(thian-4-yl)-4-(1,2,4-triazol-1-yl)butanamide?
N-methyl-N-(thian-4-yl)-4-(1,2,4-triazol-1-yl)butanamide has a molecular weight of 268.39 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(thian-4-yl)-4-(1,2,4-triazol-1-yl)butanamide is sourced from PubChem (CID 91796403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).