(2R)-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide

C18H21N5O2S — CID 126418017

IUPAC(2R)-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
SMILESCOc1ccc(-c2nc(NC(=O)[C@@H](CCSC)n3cccc3)n[nH]2)cc1
InChIInChI=1S/C18H21N5O2S/c1-25-14-7-5-13(6-8-14)16-19-18(22-21-16)20-17(24)15(9-12-26-2)23-10-3-4-11-23/h3-8,10-11,15H,9,12H2,1-2H3,(H2,19,20,21,22,24)/t15-/m1/s1
InChIKeyNQQGJWNHQWWMET-OAHLLOKOSA-N
MW371.47 g/mol
LogP3.21
Rot. Bonds8

About (2R)-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide

(2R)-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide (PubChem CID 126418017) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is (2R)-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide.

Molecular Properties

Compound Name(2R)-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
PubChem CID126418017
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC Name(2R)-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
SMILESCOc1ccc(-c2nc(NC(=O)[C@@H](CCSC)n3cccc3)n[nH]2)cc1
InChIInChI=1S/C18H21N5O2S/c1-25-14-7-5-13(6-8-14)16-19-18(22-21-16)20-17(24)15(9-12-26-2)23-10-3-4-11-23/h3-8,10-11,15H,9,12H2,1-2H3,(H2,19,20,21,22,24)/t15-/m1/s1
InChIKeyNQQGJWNHQWWMET-OAHLLOKOSA-N
XLogP3.21
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-methylsulfanyl-2-pyrrol-1-yl-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]butanamide
CID 121238787
(2R)-4-methylsulfanyl-N-[3-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]-2-pyrrol-1-ylbutanamide
CID 126417513
4-methylsulfanyl-2-pyrrol-1-yl-N-[3-(1H-1,2,4-triazol-5-yl)phenyl]butanamide
CID 121239991
(2S)-2-(4-methylphenoxy)-N-[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]propanamide
CID 27446892
(2R)-N-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]phenyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
CID 125432303
N-(5-chloro-2-pyridinyl)-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
CID 121240820
4-methylsulfanyl-2-pyrrol-1-yl-N-quinolin-5-ylbutanamide
CID 121240187
2-(2-fluorophenoxy)-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]acetamide
CID 9246413
methyl 2-[(4-methylsulfanyl-2-pyrrol-1-ylbutanoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 121239732
N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 9246371
N-[1-(1-methylbenzimidazol-2-yl)ethyl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide
CID 121239761
N-[5-[4-(3-acetamido-1H-1,2,4-triazol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]acetamide
CID 44615693

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide?
The IUPAC name of (2R)-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide (CID 126418017) is (2R)-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide.
What is the SMILES notation for (2R)-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide?
The canonical SMILES for (2R)-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide is COc1ccc(-c2nc(NC(=O)[C@@H](CCSC)n3cccc3)n[nH]2)cc1.
What is the InChIKey of (2R)-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide?
The InChIKey is NQQGJWNHQWWMET-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H21N5O2S/c1-25-14-7-5-13(6-8-14)16-19-18(22-21-16)20-17(24)15(9-12-26-2)23-10-3-4-11-23/h3-8,10-11,15H,9,12H2,1-2H3,(H2,19,20,21,22,24)/t15-/m1/s1.
What are the key properties of (2R)-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide?
(2R)-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide has a molecular weight of 371.47 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-4-methylsulfanyl-2-pyrrol-1-ylbutanamide is sourced from PubChem (CID 126418017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).