N-[5-(3-tert-butyl-1-methylpyrazol-5-yl)-1H-1,2,4-triazol-3-yl]-2-(oxan-4-ylsulfonyl)propanamide

C18H28N6O4S — CID 51348255

IUPACN-[5-(3-tert-butyl-1-methylpyrazol-5-yl)-1H-1,2,4-triazol-3-yl]-2-(oxan-4-ylsulfonyl)propanamide
SMILESCC(C(=O)Nc1n[nH]c(-c2cc(C(C)(C)C)nn2C)n1)S(=O)(=O)C1CCOCC1
InChIInChI=1S/C18H28N6O4S/c1-11(29(26,27)12-6-8-28-9-7-12)16(25)20-17-19-15(21-22-17)13-10-14(18(2,3)4)23-24(13)5/h10-12H,6-9H2,1-5H3,(H2,19,20,21,22,25)
InChIKeyNIGJNXLWGZAJAS-UHFFFAOYSA-N
MW424.53 g/mol
LogP1.42
Rot. Bonds5

About N-[5-(3-tert-butyl-1-methylpyrazol-5-yl)-1H-1,2,4-triazol-3-yl]-2-(oxan-4-ylsulfonyl)propanamide

N-[5-(3-tert-butyl-1-methylpyrazol-5-yl)-1H-1,2,4-triazol-3-yl]-2-(oxan-4-ylsulfonyl)propanamide (PubChem CID 51348255) has the molecular formula C18H28N6O4S and a molecular weight of 424.53 g/mol. Its IUPAC name is N-[5-(3-tert-butyl-1-methylpyrazol-5-yl)-1H-1,2,4-triazol-3-yl]-2-(oxan-4-ylsulfonyl)propanamide.

Molecular Properties

Compound NameN-[5-(3-tert-butyl-1-methylpyrazol-5-yl)-1H-1,2,4-triazol-3-yl]-2-(oxan-4-ylsulfonyl)propanamide
PubChem CID51348255
Molecular FormulaC18H28N6O4S
Molecular Weight424.53 g/mol
Exact Mass424.19
IUPAC NameN-[5-(3-tert-butyl-1-methylpyrazol-5-yl)-1H-1,2,4-triazol-3-yl]-2-(oxan-4-ylsulfonyl)propanamide
SMILESCC(C(=O)Nc1n[nH]c(-c2cc(C(C)(C)C)nn2C)n1)S(=O)(=O)C1CCOCC1
InChIInChI=1S/C18H28N6O4S/c1-11(29(26,27)12-6-8-28-9-7-12)16(25)20-17-19-15(21-22-17)13-10-14(18(2,3)4)23-24(13)5/h10-12H,6-9H2,1-5H3,(H2,19,20,21,22,25)
InChIKeyNIGJNXLWGZAJAS-UHFFFAOYSA-N
XLogP1.42
TPSA131.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3-tert-butyl-1-methylpyrazol-5-yl)-1H-1,2,4-triazol-3-yl]-2-(oxan-4-ylsulfonyl)propanamide?
The IUPAC name of N-[5-(3-tert-butyl-1-methylpyrazol-5-yl)-1H-1,2,4-triazol-3-yl]-2-(oxan-4-ylsulfonyl)propanamide (CID 51348255) is N-[5-(3-tert-butyl-1-methylpyrazol-5-yl)-1H-1,2,4-triazol-3-yl]-2-(oxan-4-ylsulfonyl)propanamide.
What is the SMILES notation for N-[5-(3-tert-butyl-1-methylpyrazol-5-yl)-1H-1,2,4-triazol-3-yl]-2-(oxan-4-ylsulfonyl)propanamide?
The canonical SMILES for N-[5-(3-tert-butyl-1-methylpyrazol-5-yl)-1H-1,2,4-triazol-3-yl]-2-(oxan-4-ylsulfonyl)propanamide is CC(C(=O)Nc1n[nH]c(-c2cc(C(C)(C)C)nn2C)n1)S(=O)(=O)C1CCOCC1.
What is the InChIKey of N-[5-(3-tert-butyl-1-methylpyrazol-5-yl)-1H-1,2,4-triazol-3-yl]-2-(oxan-4-ylsulfonyl)propanamide?
The InChIKey is NIGJNXLWGZAJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O4S/c1-11(29(26,27)12-6-8-28-9-7-12)16(25)20-17-19-15(21-22-17)13-10-14(18(2,3)4)23-24(13)5/h10-12H,6-9H2,1-5H3,(H2,19,20,21,22,25).
What are the key properties of N-[5-(3-tert-butyl-1-methylpyrazol-5-yl)-1H-1,2,4-triazol-3-yl]-2-(oxan-4-ylsulfonyl)propanamide?
N-[5-(3-tert-butyl-1-methylpyrazol-5-yl)-1H-1,2,4-triazol-3-yl]-2-(oxan-4-ylsulfonyl)propanamide has a molecular weight of 424.53 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-tert-butyl-1-methylpyrazol-5-yl)-1H-1,2,4-triazol-3-yl]-2-(oxan-4-ylsulfonyl)propanamide is sourced from PubChem (CID 51348255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).