4-methyl-2-(2-methylpropyl)-N-(5-methylsulfonyl-1H-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxamide

C12H17N5O3S2 — CID 56803724

IUPAC4-methyl-2-(2-methylpropyl)-N-(5-methylsulfonyl-1H-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(CC(C)C)sc1C(=O)Nc1n[nH]c(S(C)(=O)=O)n1
InChIInChI=1S/C12H17N5O3S2/c1-6(2)5-8-13-7(3)9(21-8)10(18)14-11-15-12(17-16-11)22(4,19)20/h6H,5H2,1-4H3,(H2,14,15,16,17,18)
InChIKeyBKQVLLNBHRXFFE-UHFFFAOYSA-N
MW343.43 g/mol
LogP1.42
Rot. Bonds5

About 4-methyl-2-(2-methylpropyl)-N-(5-methylsulfonyl-1H-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxamide

4-methyl-2-(2-methylpropyl)-N-(5-methylsulfonyl-1H-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxamide (PubChem CID 56803724) has the molecular formula C12H17N5O3S2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 4-methyl-2-(2-methylpropyl)-N-(5-methylsulfonyl-1H-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-methyl-2-(2-methylpropyl)-N-(5-methylsulfonyl-1H-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxamide
PubChem CID56803724
Molecular FormulaC12H17N5O3S2
Molecular Weight343.43 g/mol
Exact Mass343.08
IUPAC Name4-methyl-2-(2-methylpropyl)-N-(5-methylsulfonyl-1H-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(CC(C)C)sc1C(=O)Nc1n[nH]c(S(C)(=O)=O)n1
InChIInChI=1S/C12H17N5O3S2/c1-6(2)5-8-13-7(3)9(21-8)10(18)14-11-15-12(17-16-11)22(4,19)20/h6H,5H2,1-4H3,(H2,14,15,16,17,18)
InChIKeyBKQVLLNBHRXFFE-UHFFFAOYSA-N
XLogP1.42
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2-methylpropyl)-N-(5-methylsulfonyl-1H-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-methyl-2-(2-methylpropyl)-N-(5-methylsulfonyl-1H-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxamide (CID 56803724) is 4-methyl-2-(2-methylpropyl)-N-(5-methylsulfonyl-1H-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-methyl-2-(2-methylpropyl)-N-(5-methylsulfonyl-1H-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-methyl-2-(2-methylpropyl)-N-(5-methylsulfonyl-1H-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxamide is Cc1nc(CC(C)C)sc1C(=O)Nc1n[nH]c(S(C)(=O)=O)n1.
What is the InChIKey of 4-methyl-2-(2-methylpropyl)-N-(5-methylsulfonyl-1H-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxamide?
The InChIKey is BKQVLLNBHRXFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O3S2/c1-6(2)5-8-13-7(3)9(21-8)10(18)14-11-15-12(17-16-11)22(4,19)20/h6H,5H2,1-4H3,(H2,14,15,16,17,18).
What are the key properties of 4-methyl-2-(2-methylpropyl)-N-(5-methylsulfonyl-1H-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxamide?
4-methyl-2-(2-methylpropyl)-N-(5-methylsulfonyl-1H-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxamide has a molecular weight of 343.43 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2-methylpropyl)-N-(5-methylsulfonyl-1H-1,2,4-triazol-3-yl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 56803724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).