N-[(2R)-2-(ethylamino)propyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide;dihydrochloride

C15H23Cl2N5OS — CID 120654034

IUPACN-[(2R)-2-(ethylamino)propyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide;dihydrochloride
SMILESCCN[C@H](C)CNC(=O)c1ccc(CSc2ncn[nH]2)cc1.Cl.Cl
InChIInChI=1S/C15H21N5OS.2ClH/c1-3-16-11(2)8-17-14(21)13-6-4-12(5-7-13)9-22-15-18-10-19-20-15;;/h4-7,10-11,16H,3,8-9H2,1-2H3,(H,17,21)(H,18,19,20);2*1H/t11-;;/m1../s1
InChIKeyXBEKUFSKXCUGKK-NVJADKKVSA-N
MW392.36 g/mol
LogP2.67
Rot. Bonds8

About N-[(2R)-2-(ethylamino)propyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide;dihydrochloride

N-[(2R)-2-(ethylamino)propyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide;dihydrochloride (PubChem CID 120654034) has the molecular formula C15H23Cl2N5OS and a molecular weight of 392.36 g/mol. Its IUPAC name is N-[(2R)-2-(ethylamino)propyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide;dihydrochloride.

Molecular Properties

Compound NameN-[(2R)-2-(ethylamino)propyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide;dihydrochloride
PubChem CID120654034
Molecular FormulaC15H23Cl2N5OS
Molecular Weight392.36 g/mol
Exact Mass391.10
IUPAC NameN-[(2R)-2-(ethylamino)propyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide;dihydrochloride
SMILESCCN[C@H](C)CNC(=O)c1ccc(CSc2ncn[nH]2)cc1.Cl.Cl
InChIInChI=1S/C15H21N5OS.2ClH/c1-3-16-11(2)8-17-14(21)13-6-4-12(5-7-13)9-22-15-18-10-19-20-15;;/h4-7,10-11,16H,3,8-9H2,1-2H3,(H,17,21)(H,18,19,20);2*1H/t11-;;/m1../s1
InChIKeyXBEKUFSKXCUGKK-NVJADKKVSA-N
XLogP2.67
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-hydroxyethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 78795124
N-(3-aminopropyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide;dihydrochloride
CID 119405139
N-[(2S)-2-(dimethylamino)-3-phenylpropyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 25363327
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 120948363
4-benzylsulfanyl-N-[(2R)-2-(ethylamino)propyl]benzamide;hydrochloride
CID 120652660
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 2478840
(2R)-4-methyl-2-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]pentanoic acid
CID 119363142
N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 55839325
N-[1-(2-methylphenyl)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 24594477
N-[2-(2-ethylanilino)-2-oxoethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 9108313
N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 51156929
N-(1-naphthalen-1-ylethyl)-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide
CID 78777997

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(ethylamino)propyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide;dihydrochloride?
The IUPAC name of N-[(2R)-2-(ethylamino)propyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide;dihydrochloride (CID 120654034) is N-[(2R)-2-(ethylamino)propyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide;dihydrochloride.
What is the SMILES notation for N-[(2R)-2-(ethylamino)propyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide;dihydrochloride?
The canonical SMILES for N-[(2R)-2-(ethylamino)propyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide;dihydrochloride is CCN[C@H](C)CNC(=O)c1ccc(CSc2ncn[nH]2)cc1.Cl.Cl.
What is the InChIKey of N-[(2R)-2-(ethylamino)propyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide;dihydrochloride?
The InChIKey is XBEKUFSKXCUGKK-NVJADKKVSA-N. The full InChI is InChI=1S/C15H21N5OS.2ClH/c1-3-16-11(2)8-17-14(21)13-6-4-12(5-7-13)9-22-15-18-10-19-20-15;;/h4-7,10-11,16H,3,8-9H2,1-2H3,(H,17,21)(H,18,19,20);2*1H/t11-;;/m1../s1.
What are the key properties of N-[(2R)-2-(ethylamino)propyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide;dihydrochloride?
N-[(2R)-2-(ethylamino)propyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide;dihydrochloride has a molecular weight of 392.36 g/mol, XLogP of 2.67, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(ethylamino)propyl]-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzamide;dihydrochloride is sourced from PubChem (CID 120654034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).