N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide

C17H25N5O — CID 95167728

IUPACN-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
SMILESCC[C@H](C)N(C)CCNC(=O)c1ccc(Cn2cncn2)cc1
InChIInChI=1S/C17H25N5O/c1-4-14(2)21(3)10-9-19-17(23)16-7-5-15(6-8-16)11-22-13-18-12-20-22/h5-8,12-14H,4,9-11H2,1-3H3,(H,19,23)/t14-/m0/s1
InChIKeyFCPANOLDPPTAJO-AWEZNQCLSA-N
MW315.42 g/mol
LogP1.79
Rot. Bonds8

About N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide

N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide (PubChem CID 95167728) has the molecular formula C17H25N5O and a molecular weight of 315.42 g/mol. Its IUPAC name is N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
PubChem CID95167728
Molecular FormulaC17H25N5O
Molecular Weight315.42 g/mol
Exact Mass315.21
IUPAC NameN-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
SMILESCC[C@H](C)N(C)CCNC(=O)c1ccc(Cn2cncn2)cc1
InChIInChI=1S/C17H25N5O/c1-4-14(2)21(3)10-9-19-17(23)16-7-5-15(6-8-16)11-22-13-18-12-20-22/h5-8,12-14H,4,9-11H2,1-3H3,(H,19,23)/t14-/m0/s1
InChIKeyFCPANOLDPPTAJO-AWEZNQCLSA-N
XLogP1.79
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[2-[[4-(1,2,4-triazol-1-ylmethyl)benzoyl]amino]ethyl]benzamide
CID 55659343
N-(1-methylcyclobutyl)-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 92583010
4-(1,2,4-triazol-1-ylmethyl)-N-(2,2,2-trifluoroethyl)benzamide
CID 18145582
N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 32634705
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 47017921
N-(1-methoxypropan-2-yl)-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 18161214
N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 51126896
4-[(S)-methylsulfinyl]-N-[[4-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]benzamide
CID 94588492
N-[2-(4-methylpiperidin-1-yl)propyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 47082081
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 24615849
6-amino-N-[2-[butan-2-yl(methyl)amino]ethyl]pyridine-3-carboxamide
CID 114134948
N-[4-(methylcarbamoyl)phenyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 24603454

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide?
The IUPAC name of N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide (CID 95167728) is N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide.
What is the SMILES notation for N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide?
The canonical SMILES for N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide is CC[C@H](C)N(C)CCNC(=O)c1ccc(Cn2cncn2)cc1.
What is the InChIKey of N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide?
The InChIKey is FCPANOLDPPTAJO-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25N5O/c1-4-14(2)21(3)10-9-19-17(23)16-7-5-15(6-8-16)11-22-13-18-12-20-22/h5-8,12-14H,4,9-11H2,1-3H3,(H,19,23)/t14-/m0/s1.
What are the key properties of N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide?
N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide has a molecular weight of 315.42 g/mol, XLogP of 1.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide is sourced from PubChem (CID 95167728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).