(2R)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide

C17H23BrN4OS — CID 8734482

IUPAC(2R)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
SMILESCC(C)N(C(=O)[C@@H](C)Sc1n[nH]c(-c2ccccc2Br)n1)C(C)C
InChIInChI=1S/C17H23BrN4OS/c1-10(2)22(11(3)4)16(23)12(5)24-17-19-15(20-21-17)13-8-6-7-9-14(13)18/h6-12H,1-5H3,(H,19,20,21)/t12-/m1/s1
InChIKeyRSZPBAQIFQJFCW-GFCCVEGCSA-N
MW411.37 g/mol
LogP4.36
Rot. Bonds6

About (2R)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide

(2R)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide (PubChem CID 8734482) has the molecular formula C17H23BrN4OS and a molecular weight of 411.37 g/mol. Its IUPAC name is (2R)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
PubChem CID8734482
Molecular FormulaC17H23BrN4OS
Molecular Weight411.37 g/mol
Exact Mass410.08
IUPAC Name(2R)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
SMILESCC(C)N(C(=O)[C@@H](C)Sc1n[nH]c(-c2ccccc2Br)n1)C(C)C
InChIInChI=1S/C17H23BrN4OS/c1-10(2)22(11(3)4)16(23)12(5)24-17-19-15(20-21-17)13-8-6-7-9-14(13)18/h6-12H,1-5H3,(H,19,20,21)/t12-/m1/s1
InChIKeyRSZPBAQIFQJFCW-GFCCVEGCSA-N
XLogP4.36
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide?
The IUPAC name of (2R)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide (CID 8734482) is (2R)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide.
What is the SMILES notation for (2R)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide?
The canonical SMILES for (2R)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide is CC(C)N(C(=O)[C@@H](C)Sc1n[nH]c(-c2ccccc2Br)n1)C(C)C.
What is the InChIKey of (2R)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide?
The InChIKey is RSZPBAQIFQJFCW-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H23BrN4OS/c1-10(2)22(11(3)4)16(23)12(5)24-17-19-15(20-21-17)13-8-6-7-9-14(13)18/h6-12H,1-5H3,(H,19,20,21)/t12-/m1/s1.
What are the key properties of (2R)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide?
(2R)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide has a molecular weight of 411.37 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide is sourced from PubChem (CID 8734482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).