N-[[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-3-(1H-1,2,4-triazol-5-yl)benzamide

C18H25N5O — CID 95227489

IUPACN-[[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-3-(1H-1,2,4-triazol-5-yl)benzamide
SMILESCC(C)CN1CC[C@H](CNC(=O)c2cccc(-c3ncn[nH]3)c2)C1
InChIInChI=1S/C18H25N5O/c1-13(2)10-23-7-6-14(11-23)9-19-18(24)16-5-3-4-15(8-16)17-20-12-21-22-17/h3-5,8,12-14H,6-7,9-11H2,1-2H3,(H,19,24)(H,20,21,22)/t14-/m1/s1
InChIKeyJVLKEKCKOCLLDY-CQSZACIVSA-N
MW327.43 g/mol
LogP2.18
Rot. Bonds6

About N-[[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-3-(1H-1,2,4-triazol-5-yl)benzamide

N-[[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-3-(1H-1,2,4-triazol-5-yl)benzamide (PubChem CID 95227489) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is N-[[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-3-(1H-1,2,4-triazol-5-yl)benzamide.

Molecular Properties

Compound NameN-[[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-3-(1H-1,2,4-triazol-5-yl)benzamide
PubChem CID95227489
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC NameN-[[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-3-(1H-1,2,4-triazol-5-yl)benzamide
SMILESCC(C)CN1CC[C@H](CNC(=O)c2cccc(-c3ncn[nH]3)c2)C1
InChIInChI=1S/C18H25N5O/c1-13(2)10-23-7-6-14(11-23)9-19-18(24)16-5-3-4-15(8-16)17-20-12-21-22-17/h3-5,8,12-14H,6-7,9-11H2,1-2H3,(H,19,24)(H,20,21,22)/t14-/m1/s1
InChIKeyJVLKEKCKOCLLDY-CQSZACIVSA-N
XLogP2.18
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[3-(hydroxymethyl)phenyl]-N-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide
CID 56862503
2,6-dihydroxy-N-[[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]benzamide
CID 95199115
N-[(2S)-2-anilinopropyl]-3-(1H-1,2,4-triazol-5-yl)benzamide
CID 97332300
6-(cyclopropylamino)-N-[[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide
CID 29028028
6-(cyclopropylamino)-N-[[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide
CID 29028030
2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111797018
6-(4-ethylpiperazin-1-yl)-N-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide
CID 45240519
2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine;hydroiodide
CID 111797017
N-[[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-6-(piperidin-4-ylamino)pyridine-3-carboxamide
CID 95555888
2-[5-[[(3S)-1-(2-methylpropyl)pyrrolidin-3-yl]methylcarbamoyl]-2-pyridinyl]benzoic acid
CID 95527694
N-tert-butyl-3-[[1-(2-methylpropyl)pyrrolidin-3-yl]methylcarbamoylamino]benzamide
CID 71854692
6-(6-methoxy-3-pyridinyl)-N-[[1-(2-methylpropyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide
CID 56869814

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-3-(1H-1,2,4-triazol-5-yl)benzamide?
The IUPAC name of N-[[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-3-(1H-1,2,4-triazol-5-yl)benzamide (CID 95227489) is N-[[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-3-(1H-1,2,4-triazol-5-yl)benzamide.
What is the SMILES notation for N-[[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-3-(1H-1,2,4-triazol-5-yl)benzamide?
The canonical SMILES for N-[[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-3-(1H-1,2,4-triazol-5-yl)benzamide is CC(C)CN1CC[C@H](CNC(=O)c2cccc(-c3ncn[nH]3)c2)C1.
What is the InChIKey of N-[[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-3-(1H-1,2,4-triazol-5-yl)benzamide?
The InChIKey is JVLKEKCKOCLLDY-CQSZACIVSA-N. The full InChI is InChI=1S/C18H25N5O/c1-13(2)10-23-7-6-14(11-23)9-19-18(24)16-5-3-4-15(8-16)17-20-12-21-22-17/h3-5,8,12-14H,6-7,9-11H2,1-2H3,(H,19,24)(H,20,21,22)/t14-/m1/s1.
What are the key properties of N-[[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-3-(1H-1,2,4-triazol-5-yl)benzamide?
N-[[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-3-(1H-1,2,4-triazol-5-yl)benzamide has a molecular weight of 327.43 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-1-(2-methylpropyl)pyrrolidin-3-yl]methyl]-3-(1H-1,2,4-triazol-5-yl)benzamide is sourced from PubChem (CID 95227489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).