[1-(4-tert-butylphenyl)-5-propyltriazol-4-yl]-piperazin-1-ylmethanone;hydrochloride

C20H30ClN5O — CID 119400420

IUPAC[1-(4-tert-butylphenyl)-5-propyltriazol-4-yl]-piperazin-1-ylmethanone;hydrochloride
SMILESCCCc1c(C(=O)N2CCNCC2)nnn1-c1ccc(C(C)(C)C)cc1.Cl
InChIInChI=1S/C20H29N5O.ClH/c1-5-6-17-18(19(26)24-13-11-21-12-14-24)22-23-25(17)16-9-7-15(8-10-16)20(2,3)4;/h7-10,21H,5-6,11-14H2,1-4H3;1H
InChIKeyFDRDNIXTLUHEIG-UHFFFAOYSA-N
MW391.95 g/mol
LogP2.98
Rot. Bonds4

About [1-(4-tert-butylphenyl)-5-propyltriazol-4-yl]-piperazin-1-ylmethanone;hydrochloride

[1-(4-tert-butylphenyl)-5-propyltriazol-4-yl]-piperazin-1-ylmethanone;hydrochloride (PubChem CID 119400420) has the molecular formula C20H30ClN5O and a molecular weight of 391.95 g/mol. Its IUPAC name is [1-(4-tert-butylphenyl)-5-propyltriazol-4-yl]-piperazin-1-ylmethanone;hydrochloride.

Molecular Properties

Compound Name[1-(4-tert-butylphenyl)-5-propyltriazol-4-yl]-piperazin-1-ylmethanone;hydrochloride
PubChem CID119400420
Molecular FormulaC20H30ClN5O
Molecular Weight391.95 g/mol
Exact Mass391.21
IUPAC Name[1-(4-tert-butylphenyl)-5-propyltriazol-4-yl]-piperazin-1-ylmethanone;hydrochloride
SMILESCCCc1c(C(=O)N2CCNCC2)nnn1-c1ccc(C(C)(C)C)cc1.Cl
InChIInChI=1S/C20H29N5O.ClH/c1-5-6-17-18(19(26)24-13-11-21-12-14-24)22-23-25(17)16-9-7-15(8-10-16)20(2,3)4;/h7-10,21H,5-6,11-14H2,1-4H3;1H
InChIKeyFDRDNIXTLUHEIG-UHFFFAOYSA-N
XLogP2.98
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.95
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-butyl-1-(4-tert-butylphenyl)triazole-4-carboxylic acid
CID 82201039
1-(4-tert-butylphenyl)-N-methylsulfonyl-5-propyltriazole-4-carboxamide
CID 146154861
[1-(3-chlorophenyl)-5-propyltriazol-4-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119577915
4-[[1-(4-tert-butylphenyl)-5-propyltriazole-4-carbonyl]amino]butanoic acid
CID 119352643
piperazin-1-yl-(5-propyl-1,3-oxazol-4-yl)methanone
CID 82509550
[1-(3-chlorophenyl)-5-propyltriazol-4-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119645711
N-cyclopropyl-1-[4-(cyclopropylcarbamoyl)phenyl]-5-propyltriazole-4-carboxamide
CID 68513644
(1-ethyl-5-methyltriazol-4-yl)-piperazin-1-ylmethanone
CID 82509564
1-(4-tert-butylphenyl)-5-methyltriazole-4-carboxylic acid
CID 43325015
1,4-diazepan-1-yl-[1-[4-(difluoromethoxy)phenyl]-5-methyltriazol-4-yl]methanone
CID 119417545
1-(3,4-difluorophenyl)-5-propyltriazole-4-carboxylic acid
CID 43325118
[1-(3-chlorophenyl)-5-propyltriazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119489805

Frequently Asked Questions

What is the IUPAC name of [1-(4-tert-butylphenyl)-5-propyltriazol-4-yl]-piperazin-1-ylmethanone;hydrochloride?
The IUPAC name of [1-(4-tert-butylphenyl)-5-propyltriazol-4-yl]-piperazin-1-ylmethanone;hydrochloride (CID 119400420) is [1-(4-tert-butylphenyl)-5-propyltriazol-4-yl]-piperazin-1-ylmethanone;hydrochloride.
What is the SMILES notation for [1-(4-tert-butylphenyl)-5-propyltriazol-4-yl]-piperazin-1-ylmethanone;hydrochloride?
The canonical SMILES for [1-(4-tert-butylphenyl)-5-propyltriazol-4-yl]-piperazin-1-ylmethanone;hydrochloride is CCCc1c(C(=O)N2CCNCC2)nnn1-c1ccc(C(C)(C)C)cc1.Cl.
What is the InChIKey of [1-(4-tert-butylphenyl)-5-propyltriazol-4-yl]-piperazin-1-ylmethanone;hydrochloride?
The InChIKey is FDRDNIXTLUHEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O.ClH/c1-5-6-17-18(19(26)24-13-11-21-12-14-24)22-23-25(17)16-9-7-15(8-10-16)20(2,3)4;/h7-10,21H,5-6,11-14H2,1-4H3;1H.
What are the key properties of [1-(4-tert-butylphenyl)-5-propyltriazol-4-yl]-piperazin-1-ylmethanone;hydrochloride?
[1-(4-tert-butylphenyl)-5-propyltriazol-4-yl]-piperazin-1-ylmethanone;hydrochloride has a molecular weight of 391.95 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-tert-butylphenyl)-5-propyltriazol-4-yl]-piperazin-1-ylmethanone;hydrochloride is sourced from PubChem (CID 119400420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).