N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)-2-pyridinyl]-2-(thietan-3-yl)acetamide

C13H15N5OS — CID 138989339

IUPACN-[4-(5-methyl-1H-1,2,4-triazol-3-yl)-2-pyridinyl]-2-(thietan-3-yl)acetamide
SMILESCc1nc(-c2ccnc(NC(=O)CC3CSC3)c2)n[nH]1
InChIInChI=1S/C13H15N5OS/c1-8-15-13(18-17-8)10-2-3-14-11(5-10)16-12(19)4-9-6-20-7-9/h2-3,5,9H,4,6-7H2,1H3,(H,14,16,19)(H,15,17,18)
InChIKeyKIGJDDNBLKWVRX-UHFFFAOYSA-N
MW289.36 g/mol
LogP1.87
Rot. Bonds4

About N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)-2-pyridinyl]-2-(thietan-3-yl)acetamide

N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)-2-pyridinyl]-2-(thietan-3-yl)acetamide (PubChem CID 138989339) has the molecular formula C13H15N5OS and a molecular weight of 289.36 g/mol. Its IUPAC name is N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)-2-pyridinyl]-2-(thietan-3-yl)acetamide.

Molecular Properties

Compound NameN-[4-(5-methyl-1H-1,2,4-triazol-3-yl)-2-pyridinyl]-2-(thietan-3-yl)acetamide
PubChem CID138989339
Molecular FormulaC13H15N5OS
Molecular Weight289.36 g/mol
Exact Mass289.10
IUPAC NameN-[4-(5-methyl-1H-1,2,4-triazol-3-yl)-2-pyridinyl]-2-(thietan-3-yl)acetamide
SMILESCc1nc(-c2ccnc(NC(=O)CC3CSC3)c2)n[nH]1
InChIInChI=1S/C13H15N5OS/c1-8-15-13(18-17-8)10-2-3-14-11(5-10)16-12(19)4-9-6-20-7-9/h2-3,5,9H,4,6-7H2,1H3,(H,14,16,19)(H,15,17,18)
InChIKeyKIGJDDNBLKWVRX-UHFFFAOYSA-N
XLogP1.87
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)-2-pyridinyl]-2-(thietan-3-yl)acetamide?
The IUPAC name of N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)-2-pyridinyl]-2-(thietan-3-yl)acetamide (CID 138989339) is N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)-2-pyridinyl]-2-(thietan-3-yl)acetamide.
What is the SMILES notation for N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)-2-pyridinyl]-2-(thietan-3-yl)acetamide?
The canonical SMILES for N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)-2-pyridinyl]-2-(thietan-3-yl)acetamide is Cc1nc(-c2ccnc(NC(=O)CC3CSC3)c2)n[nH]1.
What is the InChIKey of N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)-2-pyridinyl]-2-(thietan-3-yl)acetamide?
The InChIKey is KIGJDDNBLKWVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5OS/c1-8-15-13(18-17-8)10-2-3-14-11(5-10)16-12(19)4-9-6-20-7-9/h2-3,5,9H,4,6-7H2,1H3,(H,14,16,19)(H,15,17,18).
What are the key properties of N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)-2-pyridinyl]-2-(thietan-3-yl)acetamide?
N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)-2-pyridinyl]-2-(thietan-3-yl)acetamide has a molecular weight of 289.36 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-methyl-1H-1,2,4-triazol-3-yl)-2-pyridinyl]-2-(thietan-3-yl)acetamide is sourced from PubChem (CID 138989339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).