1-[5-[(4-tert-butylphenyl)methylsulfonyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-1-amine

C21H34N4O2S — CID 23792908

IUPAC1-[5-[(4-tert-butylphenyl)methylsulfonyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-1-amine
SMILESCCCC(N)c1nnc(S(=O)(=O)Cc2ccc(C(C)(C)C)cc2)n1CC(C)C
InChIInChI=1S/C21H34N4O2S/c1-7-8-18(22)19-23-24-20(25(19)13-15(2)3)28(26,27)14-16-9-11-17(12-10-16)21(4,5)6/h9-12,15,18H,7-8,13-14,22H2,1-6H3
InChIKeyRCVLDLKFDMJAMB-UHFFFAOYSA-N
MW406.60 g/mol
LogP4.01
Rot. Bonds8

About 1-[5-[(4-tert-butylphenyl)methylsulfonyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-1-amine

1-[5-[(4-tert-butylphenyl)methylsulfonyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-1-amine (PubChem CID 23792908) has the molecular formula C21H34N4O2S and a molecular weight of 406.60 g/mol. Its IUPAC name is 1-[5-[(4-tert-butylphenyl)methylsulfonyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-1-amine.

Molecular Properties

Compound Name1-[5-[(4-tert-butylphenyl)methylsulfonyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-1-amine
PubChem CID23792908
Molecular FormulaC21H34N4O2S
Molecular Weight406.60 g/mol
Exact Mass406.24
IUPAC Name1-[5-[(4-tert-butylphenyl)methylsulfonyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-1-amine
SMILESCCCC(N)c1nnc(S(=O)(=O)Cc2ccc(C(C)(C)C)cc2)n1CC(C)C
InChIInChI=1S/C21H34N4O2S/c1-7-8-18(22)19-23-24-20(25(19)13-15(2)3)28(26,27)14-16-9-11-17(12-10-16)21(4,5)6/h9-12,15,18H,7-8,13-14,22H2,1-6H3
InChIKeyRCVLDLKFDMJAMB-UHFFFAOYSA-N
XLogP4.01
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.60
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-tert-butylphenyl)methylsulfonyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-1-amine?
The IUPAC name of 1-[5-[(4-tert-butylphenyl)methylsulfonyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-1-amine (CID 23792908) is 1-[5-[(4-tert-butylphenyl)methylsulfonyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-1-amine.
What is the SMILES notation for 1-[5-[(4-tert-butylphenyl)methylsulfonyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-1-amine?
The canonical SMILES for 1-[5-[(4-tert-butylphenyl)methylsulfonyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-1-amine is CCCC(N)c1nnc(S(=O)(=O)Cc2ccc(C(C)(C)C)cc2)n1CC(C)C.
What is the InChIKey of 1-[5-[(4-tert-butylphenyl)methylsulfonyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-1-amine?
The InChIKey is RCVLDLKFDMJAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2S/c1-7-8-18(22)19-23-24-20(25(19)13-15(2)3)28(26,27)14-16-9-11-17(12-10-16)21(4,5)6/h9-12,15,18H,7-8,13-14,22H2,1-6H3.
What are the key properties of 1-[5-[(4-tert-butylphenyl)methylsulfonyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-1-amine?
1-[5-[(4-tert-butylphenyl)methylsulfonyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-1-amine has a molecular weight of 406.60 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-tert-butylphenyl)methylsulfonyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]butan-1-amine is sourced from PubChem (CID 23792908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).