N-methyl-2-(thian-4-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide

C11H18N4OS — CID 80709848

IUPACN-methyl-2-(thian-4-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
SMILESCN(Cc1ncn[nH]1)C(=O)CC1CCSCC1
InChIInChI=1S/C11H18N4OS/c1-15(7-10-12-8-13-14-10)11(16)6-9-2-4-17-5-3-9/h8-9H,2-7H2,1H3,(H,12,13,14)
InChIKeyDPFIFSMGPSVUBP-UHFFFAOYSA-N
MW254.36 g/mol
LogP1.30
Rot. Bonds4

About N-methyl-2-(thian-4-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide

N-methyl-2-(thian-4-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide (PubChem CID 80709848) has the molecular formula C11H18N4OS and a molecular weight of 254.36 g/mol. Its IUPAC name is N-methyl-2-(thian-4-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide.

Molecular Properties

Compound NameN-methyl-2-(thian-4-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
PubChem CID80709848
Molecular FormulaC11H18N4OS
Molecular Weight254.36 g/mol
Exact Mass254.12
IUPAC NameN-methyl-2-(thian-4-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
SMILESCN(Cc1ncn[nH]1)C(=O)CC1CCSCC1
InChIInChI=1S/C11H18N4OS/c1-15(7-10-12-8-13-14-10)11(16)6-9-2-4-17-5-3-9/h8-9H,2-7H2,1H3,(H,12,13,14)
InChIKeyDPFIFSMGPSVUBP-UHFFFAOYSA-N
XLogP1.30
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(thian-4-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
The IUPAC name of N-methyl-2-(thian-4-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide (CID 80709848) is N-methyl-2-(thian-4-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide.
What is the SMILES notation for N-methyl-2-(thian-4-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
The canonical SMILES for N-methyl-2-(thian-4-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide is CN(Cc1ncn[nH]1)C(=O)CC1CCSCC1.
What is the InChIKey of N-methyl-2-(thian-4-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
The InChIKey is DPFIFSMGPSVUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4OS/c1-15(7-10-12-8-13-14-10)11(16)6-9-2-4-17-5-3-9/h8-9H,2-7H2,1H3,(H,12,13,14).
What are the key properties of N-methyl-2-(thian-4-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide?
N-methyl-2-(thian-4-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide has a molecular weight of 254.36 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(thian-4-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide is sourced from PubChem (CID 80709848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).