N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(cyclohexylmethyl)butanamide;hydrochloride

C20H30ClN5O — CID 120566266

IUPACN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(cyclohexylmethyl)butanamide;hydrochloride
SMILESCCC(CC1CCCCC1)C(=O)Nc1ccc(-c2n[nH]c(CN)n2)cc1.Cl
InChIInChI=1S/C20H29N5O.ClH/c1-2-15(12-14-6-4-3-5-7-14)20(26)22-17-10-8-16(9-11-17)19-23-18(13-21)24-25-19;/h8-11,14-15H,2-7,12-13,21H2,1H3,(H,22,26)(H,23,24,25);1H
InChIKeyVBCRAFCOBGGHPK-UHFFFAOYSA-N
MW391.95 g/mol
LogP4.29
Rot. Bonds7

About N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(cyclohexylmethyl)butanamide;hydrochloride

N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(cyclohexylmethyl)butanamide;hydrochloride (PubChem CID 120566266) has the molecular formula C20H30ClN5O and a molecular weight of 391.95 g/mol. Its IUPAC name is N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(cyclohexylmethyl)butanamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(cyclohexylmethyl)butanamide;hydrochloride
PubChem CID120566266
Molecular FormulaC20H30ClN5O
Molecular Weight391.95 g/mol
Exact Mass391.21
IUPAC NameN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(cyclohexylmethyl)butanamide;hydrochloride
SMILESCCC(CC1CCCCC1)C(=O)Nc1ccc(-c2n[nH]c(CN)n2)cc1.Cl
InChIInChI=1S/C20H29N5O.ClH/c1-2-15(12-14-6-4-3-5-7-14)20(26)22-17-10-8-16(9-11-17)19-23-18(13-21)24-25-19;/h8-11,14-15H,2-7,12-13,21H2,1H3,(H,22,26)(H,23,24,25);1H
InChIKeyVBCRAFCOBGGHPK-UHFFFAOYSA-N
XLogP4.29
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.95
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(cyclohexylmethyl)butanamide;hydrochloride?
The IUPAC name of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(cyclohexylmethyl)butanamide;hydrochloride (CID 120566266) is N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(cyclohexylmethyl)butanamide;hydrochloride.
What is the SMILES notation for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(cyclohexylmethyl)butanamide;hydrochloride?
The canonical SMILES for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(cyclohexylmethyl)butanamide;hydrochloride is CCC(CC1CCCCC1)C(=O)Nc1ccc(-c2n[nH]c(CN)n2)cc1.Cl.
What is the InChIKey of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(cyclohexylmethyl)butanamide;hydrochloride?
The InChIKey is VBCRAFCOBGGHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O.ClH/c1-2-15(12-14-6-4-3-5-7-14)20(26)22-17-10-8-16(9-11-17)19-23-18(13-21)24-25-19;/h8-11,14-15H,2-7,12-13,21H2,1H3,(H,22,26)(H,23,24,25);1H.
What are the key properties of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(cyclohexylmethyl)butanamide;hydrochloride?
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(cyclohexylmethyl)butanamide;hydrochloride has a molecular weight of 391.95 g/mol, XLogP of 4.29, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(cyclohexylmethyl)butanamide;hydrochloride is sourced from PubChem (CID 120566266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).